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)indazole-3-carboxamide;3,3-difluoropiperidine;methane

C57H66Cl2F6N12O9 — CID 160946435

IUPAC3-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)indazole-3-carboxamide;3,3-difluoropiperidine;methane
SMILESC.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)N3CCCC(F)(F)C3)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21.FC1(F)CCCNC1
InChIInChI=1S/C28H30ClF3N6O4.C23H23ClFN5O5.C5H9F2N.CH4/c1-16(2)37(13-22(39)34-12-18-5-3-6-20(29)24(18)30)23(40)14-38-21-8-7-17(11-19(21)25(35-38)26(33)41)27(42)36-10-4-9-28(31,32)15-36;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,(H2,33,41)(H,34,39);3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35);8H,1-4H2;1H4
InChIKeySVEFRFJDAKGUBX-UHFFFAOYSA-N
MW1248.12 g/mol
LogP7.17
Rot. Bonds18

About 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)indazole-3-carboxamide;3,3-difluoropiperidine;methane

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)indazole-3-carboxamide;3,3-difluoropiperidine;methane (PubChem CID 160946435) has the molecular formula C57H66Cl2F6N12O9 and a molecular weight of 1248.12 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-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(3,3-difluoropiperidine-1-carbonyl)indazole-3-carboxamide;3,3-difluoropiperidine;methane.

Molecular Properties

Compound Name3-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)indazole-3-carboxamide;3,3-difluoropiperidine;methane
PubChem CID160946435
Molecular FormulaC57H66Cl2F6N12O9
Molecular Weight1248.12 g/mol
Exact Mass1246.44
IUPAC Name3-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)indazole-3-carboxamide;3,3-difluoropiperidine;methane
SMILESC.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)N3CCCC(F)(F)C3)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21.FC1(F)CCCNC1
InChIInChI=1S/C28H30ClF3N6O4.C23H23ClFN5O5.C5H9F2N.CH4/c1-16(2)37(13-22(39)34-12-18-5-3-6-20(29)24(18)30)23(40)14-38-21-8-7-17(11-19(21)25(35-38)26(33)41)27(42)36-10-4-9-28(31,32)15-36;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,(H2,33,41)(H,34,39);3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35);8H,1-4H2;1H4
InChIKeySVEFRFJDAKGUBX-UHFFFAOYSA-N
XLogP7.17
TPSA290.28 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001248.12
LogP ≤ 57.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 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)indazole-3-carboxamide;3,3-difluoropiperidine;methane with MolForge

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Related Compounds

3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130299522
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide
CID 130299914
Methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130299998
Methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130300183
3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
CID 71009360
US9738655, Example 156
CID 117626313
Methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130299755
3-Acetyl-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130299888
3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130300065
3-Acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate
CID 156022988
3-Acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130299703
3-Acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130299800

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-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(3,3-difluoropiperidine-1-carbonyl)indazole-3-carboxamide;3,3-difluoropiperidine;methane?
The IUPAC name of 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)indazole-3-carboxamide;3,3-difluoropiperidine;methane (CID 160946435) is 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)indazole-3-carboxamide;3,3-difluoropiperidine;methane.
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-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(3,3-difluoropiperidine-1-carbonyl)indazole-3-carboxamide;3,3-difluoropiperidine;methane?
The canonical SMILES for 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)indazole-3-carboxamide;3,3-difluoropiperidine;methane is C.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)N3CCCC(F)(F)C3)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21.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-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(3,3-difluoropiperidine-1-carbonyl)indazole-3-carboxamide;3,3-difluoropiperidine;methane?
The InChIKey is SVEFRFJDAKGUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N6O4.C23H23ClFN5O5.C5H9F2N.CH4/c1-16(2)37(13-22(39)34-12-18-5-3-6-20(29)24(18)30)23(40)14-38-21-8-7-17(11-19(21)25(35-38)26(33)41)27(42)36-10-4-9-28(31,32)15-36;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,(H2,33,41)(H,34,39);3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35);8H,1-4H2;1H4.
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-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(3,3-difluoropiperidine-1-carbonyl)indazole-3-carboxamide;3,3-difluoropiperidine;methane?
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)indazole-3-carboxamide;3,3-difluoropiperidine;methane has a molecular weight of 1248.12 g/mol, XLogP of 7.17, 18 rotatable bonds, 6 hydrogen bond donors, and 13 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-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(3,3-difluoropiperidine-1-carbonyl)indazole-3-carboxamide;3,3-difluoropiperidine;methane is sourced from PubChem (CID 160946435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).