(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

C35H39FN4O4 — CID 171362461

IUPAC(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1C(c2ccc(NC3CCCC3)cc2)C(C(=O)Nc2ccc(NC=O)c(O)c2)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C35H39FN4O4/c1-21-6-4-10-28(36)32(21)35(44)40-30-11-5-7-23(30)18-27(34(43)39-26-16-17-29(37-20-41)31(42)19-26)33(40)22-12-14-25(15-13-22)38-24-8-2-3-9-24/h4,6,10,12-17,19-20,23-24,27,30,33,38,42H,2-3,5,7-9,11,18H2,1H3,(H,37,41)(H,39,43)/t23-,27?,30-,33?/m0/s1
InChIKeyXCKCINYGDNZZFB-GQNGKIAXSA-N
MW598.72 g/mol
LogP6.77
Rot. Bonds8

About (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (PubChem CID 171362461) has the molecular formula C35H39FN4O4 and a molecular weight of 598.72 g/mol. Its IUPAC name is (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
PubChem CID171362461
Molecular FormulaC35H39FN4O4
Molecular Weight598.72 g/mol
Exact Mass598.30
IUPAC Name(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1C(c2ccc(NC3CCCC3)cc2)C(C(=O)Nc2ccc(NC=O)c(O)c2)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C35H39FN4O4/c1-21-6-4-10-28(36)32(21)35(44)40-30-11-5-7-23(30)18-27(34(43)39-26-16-17-29(37-20-41)31(42)19-26)33(40)22-12-14-25(15-13-22)38-24-8-2-3-9-24/h4,6,10,12-17,19-20,23-24,27,30,33,38,42H,2-3,5,7-9,11,18H2,1H3,(H,37,41)(H,39,43)/t23-,27?,30-,33?/m0/s1
InChIKeyXCKCINYGDNZZFB-GQNGKIAXSA-N
XLogP6.77
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (CID 171362461) is (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is Cc1cccc(F)c1C(=O)N1C(c2ccc(NC3CCCC3)cc2)C(C(=O)Nc2ccc(NC=O)c(O)c2)C[C@@H]2CCC[C@@H]21.
What is the InChIKey of (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The InChIKey is XCKCINYGDNZZFB-GQNGKIAXSA-N. The full InChI is InChI=1S/C35H39FN4O4/c1-21-6-4-10-28(36)32(21)35(44)40-30-11-5-7-23(30)18-27(34(43)39-26-16-17-29(37-20-41)31(42)19-26)33(40)22-12-14-25(15-13-22)38-24-8-2-3-9-24/h4,6,10,12-17,19-20,23-24,27,30,33,38,42H,2-3,5,7-9,11,18H2,1H3,(H,37,41)(H,39,43)/t23-,27?,30-,33?/m0/s1.
What are the key properties of (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide has a molecular weight of 598.72 g/mol, XLogP of 6.77, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-formamido-3-hydroxyphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 171362461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).