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

C79H80Cl4F7N21O13 — CID 158003584

IUPAC3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride
SMILESCl.FC1(F)CCCNC1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)O)cc12.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C28H29ClF3N7O4.C23H20ClFN8O4.C23H21ClFN5O5.C5H9F2N.ClH/c29-20-4-1-3-16(24(20)30)12-34-22(40)13-38(18-6-7-18)23(41)14-39-21-8-5-17(11-19(21)25(36-39)26(33)42)35-27(43)37-10-2-9-28(31,32)15-37;24-16-3-1-2-13(20(16)25)9-28-18(34)10-32(14-5-6-14)19(35)11-33-17-7-4-12(23(37)29-31-27)8-15(17)21(30-33)22(26)36;24-16-3-1-2-13(20(16)25)9-27-18(31)10-29(14-5-6-14)19(32)11-30-17-7-4-12(23(34)35)8-15(17)21(28-30)22(26)33;6-5(7)2-1-3-8-4-5;/h1,3-5,8,11,18H,2,6-7,9-10,12-15H2,(H2,33,42)(H,34,40)(H,35,43);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);1-4,7-8,14H,5-6,9-11H2,(H2,26,33)(H,27,31)(H,34,35);8H,1-4H2;1H
InChIKeyIFZSPGVYQIJCKG-UHFFFAOYSA-N
MW1806.44 g/mol
LogP9.54
Rot. Bonds27

About 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-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]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride (PubChem CID 158003584) has the molecular formula C79H80Cl4F7N21O13 and a molecular weight of 1806.44 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-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]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride
PubChem CID158003584
Molecular FormulaC79H80Cl4F7N21O13
Molecular Weight1806.44 g/mol
Exact Mass1803.49
IUPAC Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride
SMILESCl.FC1(F)CCCNC1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)O)cc12.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C28H29ClF3N7O4.C23H20ClFN8O4.C23H21ClFN5O5.C5H9F2N.ClH/c29-20-4-1-3-16(24(20)30)12-34-22(40)13-38(18-6-7-18)23(41)14-39-21-8-5-17(11-19(21)25(36-39)26(33)42)35-27(43)37-10-2-9-28(31,32)15-37;24-16-3-1-2-13(20(16)25)9-28-18(34)10-32(14-5-6-14)19(35)11-33-17-7-4-12(23(37)29-31-27)8-15(17)21(30-33)22(26)36;24-16-3-1-2-13(20(16)25)9-27-18(31)10-29(14-5-6-14)19(32)11-30-17-7-4-12(23(34)35)8-15(17)21(28-30)22(26)33;6-5(7)2-1-3-8-4-5;/h1,3-5,8,11,18H,2,6-7,9-10,12-15H2,(H2,33,42)(H,34,40)(H,35,43);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);1-4,7-8,14H,5-6,9-11H2,(H2,26,33)(H,27,31)(H,34,35);8H,1-4H2;1H
InChIKeyIFZSPGVYQIJCKG-UHFFFAOYSA-N
XLogP9.54
TPSA478.46 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms124
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001806.44
LogP ≤ 59.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-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]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride (CID 158003584) is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-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]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-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]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride is Cl.FC1(F)CCCNC1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)O)cc12.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.[N-]=[N+]=NC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1.
What is the InChIKey of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride?
The InChIKey is IFZSPGVYQIJCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O4.C23H20ClFN8O4.C23H21ClFN5O5.C5H9F2N.ClH/c29-20-4-1-3-16(24(20)30)12-34-22(40)13-38(18-6-7-18)23(41)14-39-21-8-5-17(11-19(21)25(36-39)26(33)42)35-27(43)37-10-2-9-28(31,32)15-37;24-16-3-1-2-13(20(16)25)9-28-18(34)10-32(14-5-6-14)19(35)11-33-17-7-4-12(23(37)29-31-27)8-15(17)21(30-33)22(26)36;24-16-3-1-2-13(20(16)25)9-27-18(31)10-29(14-5-6-14)19(32)11-30-17-7-4-12(23(34)35)8-15(17)21(28-30)22(26)33;6-5(7)2-1-3-8-4-5;/h1,3-5,8,11,18H,2,6-7,9-10,12-15H2,(H2,33,42)(H,34,40)(H,35,43);1-4,7-8,14H,5-6,9-11H2,(H2,26,36)(H,28,34);1-4,7-8,14H,5-6,9-11H2,(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]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-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]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride has a molecular weight of 1806.44 g/mol, XLogP of 9.54, 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]-cyclopropylamino]-2-oxoethyl]indazole-5-carbonyl azide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide;3,3-difluoropiperidine;hydrochloride is sourced from PubChem (CID 158003584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).