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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine

C54H62Cl2F2N12O9 — CID 161373229

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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)NCC3CC3)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21.NCC1CC1
InChIInChI=1S/C27H30ClFN6O4.C23H23ClFN5O5.C4H9N/c1-15(2)34(13-22(36)31-12-18-4-3-5-20(28)24(18)29)23(37)14-35-21-9-8-17(27(39)32-11-16-6-7-16)10-19(21)25(33-35)26(30)38;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;5-3-4-1-2-4/h3-5,8-10,15-16H,6-7,11-14H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39);3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35);4H,1-3,5H2
InChIKeyVQSVROQYXCNRQA-UHFFFAOYSA-N
MW1132.07 g/mol
LogP5.16
Rot. Bonds21

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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine

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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine (PubChem CID 161373229) has the molecular formula C54H62Cl2F2N12O9 and a molecular weight of 1132.07 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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine.

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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine
PubChem CID161373229
Molecular FormulaC54H62Cl2F2N12O9
Molecular Weight1132.07 g/mol
Exact Mass1130.41
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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)NCC3CC3)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21.NCC1CC1
InChIInChI=1S/C27H30ClFN6O4.C23H23ClFN5O5.C4H9N/c1-15(2)34(13-22(36)31-12-18-4-3-5-20(28)24(18)29)23(37)14-35-21-9-8-17(27(39)32-11-16-6-7-16)10-19(21)25(33-35)26(30)38;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;5-3-4-1-2-4/h3-5,8-10,15-16H,6-7,11-14H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39);3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35);4H,1-3,5H2
InChIKeyVQSVROQYXCNRQA-UHFFFAOYSA-N
XLogP5.16
TPSA313.06 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001132.07
LogP ≤ 55.16
H-Bond Donors ≤ 57
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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine with MolForge

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Related Compounds

US10717742, Example Ia-38
CID 129264143
3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130299522
3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylic acid
CID 130299602
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
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
5-[[(2S)-2-[[3-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid
CID 141755003

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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine?
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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine (CID 161373229) 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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine.
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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine?
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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)NCC3CC3)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21.NCC1CC1.
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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine?
The InChIKey is VQSVROQYXCNRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O4.C23H23ClFN5O5.C4H9N/c1-15(2)34(13-22(36)31-12-18-4-3-5-20(28)24(18)29)23(37)14-35-21-9-8-17(27(39)32-11-16-6-7-16)10-19(21)25(33-35)26(30)38;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;5-3-4-1-2-4/h3-5,8-10,15-16H,6-7,11-14H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39);3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35);4H,1-3,5H2.
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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine?
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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine has a molecular weight of 1132.07 g/mol, XLogP of 5.16, 21 rotatable bonds, 7 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-N-(cyclopropylmethyl)indazole-3,5-dicarboxamide;cyclopropylmethanamine is sourced from PubChem (CID 161373229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).