3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine

C60H62Cl2F2N12O9 — CID 158667577

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NCc3ccccn3)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12.NCc1ccccn1
InChIInChI=1S/C30H30ClFN6O4.C24H24ClFN4O5.C6H8N2/c1-18(2)37(16-26(40)34-14-21-7-6-9-24(31)28(21)32)27(41)17-38-25-11-10-20(13-23(25)29(36-38)19(3)39)30(42)35-15-22-8-4-5-12-33-22;1-13(2)29(11-20(32)27-10-16-5-4-6-18(25)22(16)26)21(33)12-30-19-8-7-15(24(34)35)9-17(19)23(28-30)14(3)31;7-5-6-3-1-2-4-8-6/h4-13,18H,14-17H2,1-3H3,(H,34,40)(H,35,42);4-9,13H,10-12H2,1-3H3,(H,27,32)(H,34,35);1-4H,5,7H2
InChIKeyIDNZKTWSNRKERY-UHFFFAOYSA-N
MW1204.13 g/mol
LogP7.73
Rot. Bonds21

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine (PubChem CID 158667577) has the molecular formula C60H62Cl2F2N12O9 and a molecular weight of 1204.13 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine
PubChem CID158667577
Molecular FormulaC60H62Cl2F2N12O9
Molecular Weight1204.13 g/mol
Exact Mass1202.41
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NCc3ccccn3)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12.NCc1ccccn1
InChIInChI=1S/C30H30ClFN6O4.C24H24ClFN4O5.C6H8N2/c1-18(2)37(16-26(40)34-14-21-7-6-9-24(31)28(21)32)27(41)17-38-25-11-10-20(13-23(25)29(36-38)19(3)39)30(42)35-15-22-8-4-5-12-33-22;1-13(2)29(11-20(32)27-10-16-5-4-6-18(25)22(16)26)21(33)12-30-19-8-7-15(24(34)35)9-17(19)23(28-30)14(3)31;7-5-6-3-1-2-4-8-6/h4-13,18H,14-17H2,1-3H3,(H,34,40)(H,35,42);4-9,13H,10-12H2,1-3H3,(H,27,32)(H,34,35);1-4H,5,7H2
InChIKeyIDNZKTWSNRKERY-UHFFFAOYSA-N
XLogP7.73
TPSA286.80 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.13
LogP ≤ 57.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine 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
US9738655, Example 160
CID 117626230
US9738655, Example 169
CID 117626306
US9738655, Example 170
CID 117626309
US9738655, Example 156
CID 117626313
US9738655, Example 162
CID 117626372
US9738655, Example 167
CID 121348886
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-[(1R,3S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-5-carboxylic acid
CID 71042262
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
US11596639, Example 737
CID 137376064

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine (CID 158667577) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NCc3ccccn3)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12.NCc1ccccn1.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine?
The InChIKey is IDNZKTWSNRKERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O4.C24H24ClFN4O5.C6H8N2/c1-18(2)37(16-26(40)34-14-21-7-6-9-24(31)28(21)32)27(41)17-38-25-11-10-20(13-23(25)29(36-38)19(3)39)30(42)35-15-22-8-4-5-12-33-22;1-13(2)29(11-20(32)27-10-16-5-4-6-18(25)22(16)26)21(33)12-30-19-8-7-15(24(34)35)9-17(19)23(28-30)14(3)31;7-5-6-3-1-2-4-8-6/h4-13,18H,14-17H2,1-3H3,(H,34,40)(H,35,42);4-9,13H,10-12H2,1-3H3,(H,27,32)(H,34,35);1-4H,5,7H2.
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine has a molecular weight of 1204.13 g/mol, XLogP of 7.73, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indazole-5-carboxamide;pyridin-2-ylmethanamine is sourced from PubChem (CID 158667577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).