1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

C30H39ClFN9O3 — CID 169052086

IUPAC1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
SMILESCc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)C(C)C2)c1Cl
InChIInChI=1S/C30H39ClFN9O3/c1-19-17-40(10-9-38(19)3)26-6-5-21(15-24(26)35-29(42)22-16-23(33)28(32)20(2)27(22)31)41-18-25(36-37-41)30(43)34-7-4-8-39-11-13-44-14-12-39/h5-6,15-16,18-19H,4,7-14,17,33H2,1-3H3,(H,34,43)(H,35,42)
InChIKeyJBTAIVIQFXLQAZ-UHFFFAOYSA-N
MW628.15 g/mol
LogP2.80
Rot. Bonds9

About 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (PubChem CID 169052086) has the molecular formula C30H39ClFN9O3 and a molecular weight of 628.15 g/mol. Its IUPAC name is 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
PubChem CID169052086
Molecular FormulaC30H39ClFN9O3
Molecular Weight628.15 g/mol
Exact Mass627.28
IUPAC Name1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
SMILESCc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)C(C)C2)c1Cl
InChIInChI=1S/C30H39ClFN9O3/c1-19-17-40(10-9-38(19)3)26-6-5-21(15-24(26)35-29(42)22-16-23(33)28(32)20(2)27(22)31)41-18-25(36-37-41)30(43)34-7-4-8-39-11-13-44-14-12-39/h5-6,15-16,18-19H,4,7-14,17,33H2,1-3H3,(H,34,43)(H,35,42)
InChIKeyJBTAIVIQFXLQAZ-UHFFFAOYSA-N
XLogP2.80
TPSA133.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.15
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 169052062
3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide
CID 169052531
2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 169052432
5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide
CID 169052495
6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 169052386
1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 169052208
6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 168679407
N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 169188957
5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide
CID 169052472
5-amino-6-chloro-N-[2-(4-cyclohexylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(difluoromethyl)pyridine-3-carboxamide
CID 169052371
2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
CID 168679362
4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide
CID 169052378

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (CID 169052086) is 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)C(C)C2)c1Cl.
What is the InChIKey of 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The InChIKey is JBTAIVIQFXLQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClFN9O3/c1-19-17-40(10-9-38(19)3)26-6-5-21(15-24(26)35-29(42)22-16-23(33)28(32)20(2)27(22)31)41-18-25(36-37-41)30(43)34-7-4-8-39-11-13-44-14-12-39/h5-6,15-16,18-19H,4,7-14,17,33H2,1-3H3,(H,34,43)(H,35,42).
What are the key properties of 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide has a molecular weight of 628.15 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 169052086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).