3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride

C79H86Cl4F7N21O13 — CID 158908763

IUPAC3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)N=[N+]=[N-])ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)N3CCCC(F)(F)C3)ccc21.Cl.FC1(F)CCCNC1
InChIInChI=1S/C28H31ClF3N7O4.C23H22ClFN8O4.C23H23ClFN5O5.C5H9F2N.ClH/c1-16(2)38(13-22(40)34-12-17-5-3-6-20(29)24(17)30)23(41)14-39-21-8-7-18(11-19(21)25(36-39)26(33)42)35-27(43)37-10-4-9-28(31,32)15-37;1-12(2)32(10-18(34)28-9-14-4-3-5-16(24)20(14)25)19(35)11-33-17-7-6-13(23(37)29-31-27)8-15(17)21(30-33)22(26)36;1-12(2)29(10-18(31)27-9-14-4-3-5-16(24)20(14)25)19(32)11-30-17-7-6-13(23(34)35)8-15(17)21(28-30)22(26)33;6-5(7)2-1-3-8-4-5;/h3,5-8,11,16H,4,9-10,12-15H2,1-2H3,(H2,33,42)(H,34,40)(H,35,43);3-8,12H,9-11H2,1-2H3,(H2,26,36)(H,28,34);3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35);8H,1-4H2;1H
InChIKeyYAJHPULXOWEQSW-UHFFFAOYSA-N
MW1812.49 g/mol
LogP10.28
Rot. Bonds27

About 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride

3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride (PubChem CID 158908763) has the molecular formula C79H86Cl4F7N21O13 and a molecular weight of 1812.49 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride.

Molecular Properties

Compound Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride
PubChem CID158908763
Molecular FormulaC79H86Cl4F7N21O13
Molecular Weight1812.49 g/mol
Exact Mass1809.54
IUPAC Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)N=[N+]=[N-])ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)N3CCCC(F)(F)C3)ccc21.Cl.FC1(F)CCCNC1
InChIInChI=1S/C28H31ClF3N7O4.C23H22ClFN8O4.C23H23ClFN5O5.C5H9F2N.ClH/c1-16(2)38(13-22(40)34-12-17-5-3-6-20(29)24(17)30)23(41)14-39-21-8-7-18(11-19(21)25(36-39)26(33)42)35-27(43)37-10-4-9-28(31,32)15-37;1-12(2)32(10-18(34)28-9-14-4-3-5-16(24)20(14)25)19(35)11-33-17-7-6-13(23(37)29-31-27)8-15(17)21(30-33)22(26)36;1-12(2)29(10-18(31)27-9-14-4-3-5-16(24)20(14)25)19(32)11-30-17-7-6-13(23(34)35)8-15(17)21(28-30)22(26)33;6-5(7)2-1-3-8-4-5;/h3,5-8,11,16H,4,9-10,12-15H2,1-2H3,(H2,33,42)(H,34,40)(H,35,43);3-8,12H,9-11H2,1-2H3,(H2,26,36)(H,28,34);3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35);8H,1-4H2;1H
InChIKeyYAJHPULXOWEQSW-UHFFFAOYSA-N
XLogP10.28
TPSA478.46 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001812.49
LogP ≤ 510.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride with MolForge

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Related Compounds

3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130300065
3-Carbamoyl-1-(2-((2S,4R)-2-((2'-chloro-2-fluoro-[1,1'-biphenyl]-3-yl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indazole-5-carboxylic acid
CID 118322411
3-Carbamoyl-1-(2-((1R,3S,5R)-3-((2'-chloro-2-fluoro-[1,1'-biphenyl]-3-yl)carbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-1H-indazole-5-carboxylic acid
CID 118322418
3-Carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid
CID 123220066
3-Carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid
CID 123518847
3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid
CID 126638696
3-[[[(1R,3S,4S)-2-[2-(3-carbamoylindazol-1-yl)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]-5-chloro-4-fluorobenzoic acid
CID 129229227
3-carbamoyl-1-[2-[(1S,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylic acid
CID 130178612
5-[[(2S)-2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid
CID 141755005
3-carbamoyl-1-[2-[(4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid
CID 144912059
3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;methane;hydrochloride
CID 157228650
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide;3,3-difluoropiperidine;hydrochloride
CID 157358285

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride?
The IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride (CID 158908763) is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride.
What is the SMILES notation for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride?
The canonical SMILES for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)N=[N+]=[N-])ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)N3CCCC(F)(F)C3)ccc21.Cl.FC1(F)CCCNC1.
What is the InChIKey of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride?
The InChIKey is YAJHPULXOWEQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N7O4.C23H22ClFN8O4.C23H23ClFN5O5.C5H9F2N.ClH/c1-16(2)38(13-22(40)34-12-17-5-3-6-20(29)24(17)30)23(41)14-39-21-8-7-18(11-19(21)25(36-39)26(33)42)35-27(43)37-10-4-9-28(31,32)15-37;1-12(2)32(10-18(34)28-9-14-4-3-5-16(24)20(14)25)19(35)11-33-17-7-6-13(23(37)29-31-27)8-15(17)21(30-33)22(26)36;1-12(2)29(10-18(31)27-9-14-4-3-5-16(24)20(14)25)19(32)11-30-17-7-6-13(23(34)35)8-15(17)21(28-30)22(26)33;6-5(7)2-1-3-8-4-5;/h3,5-8,11,16H,4,9-10,12-15H2,1-2H3,(H2,33,42)(H,34,40)(H,35,43);3-8,12H,9-11H2,1-2H3,(H2,26,36)(H,28,34);3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35);8H,1-4H2;1H.
What are the key properties of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride?
3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride has a molecular weight of 1812.49 g/mol, XLogP of 10.28, 27 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride is sourced from PubChem (CID 158908763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).