4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide

C28H31FN8O2 — CID 122460489

IUPAC4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCC(c3nn[nH]n3)CC2)cc1
InChIInChI=1S/C28H31FN8O2/c29-22-9-7-19(8-10-22)23-16-25(23)31-13-1-2-24(32-27(38)21-5-3-18(17-30)4-6-21)28(39)37-14-11-20(12-15-37)26-33-35-36-34-26/h3-10,20,23-25,31H,1-2,11-16H2,(H,32,38)(H,33,34,35,36)/t23-,24-,25+/m0/s1
InChIKeyPDDVZECLMBJEET-CCDWMCETSA-N
MW530.61 g/mol
LogP2.64
Rot. Bonds10

About 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide

4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide (PubChem CID 122460489) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide
PubChem CID122460489
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Name4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCC(c3nn[nH]n3)CC2)cc1
InChIInChI=1S/C28H31FN8O2/c29-22-9-7-19(8-10-22)23-16-25(23)31-13-1-2-24(32-27(38)21-5-3-18(17-30)4-6-21)28(39)37-14-11-20(12-15-37)26-33-35-36-34-26/h3-10,20,23-25,31H,1-2,11-16H2,(H,32,38)(H,33,34,35,36)/t23-,24-,25+/m0/s1
InChIKeyPDDVZECLMBJEET-CCDWMCETSA-N
XLogP2.64
TPSA139.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide (CID 122460489) is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide is N#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCC(c3nn[nH]n3)CC2)cc1.
What is the InChIKey of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide?
The InChIKey is PDDVZECLMBJEET-CCDWMCETSA-N. The full InChI is InChI=1S/C28H31FN8O2/c29-22-9-7-19(8-10-22)23-16-25(23)31-13-1-2-24(32-27(38)21-5-3-18(17-30)4-6-21)28(39)37-14-11-20(12-15-37)26-33-35-36-34-26/h3-10,20,23-25,31H,1-2,11-16H2,(H,32,38)(H,33,34,35,36)/t23-,24-,25+/m0/s1.
What are the key properties of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide?
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide has a molecular weight of 530.61 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide is sourced from PubChem (CID 122460489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).