(2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

C35H38FN5O3 — CID 175550227

IUPAC(2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1C2CCCC2CC(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H]1c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C35H38FN5O3/c1-21-4-2-6-29(36)32(21)35(43)41-31-7-3-5-23(31)19-28(34(42)39-27-12-13-30-24(18-27)20-37-40-30)33(41)22-8-10-25(11-9-22)38-26-14-16-44-17-15-26/h2,4,6,8-13,18,20,23,26,28,31,33,38H,3,5,7,14-17,19H2,1H3,(H,37,40)(H,39,42)/t23?,28?,31?,33-/m0/s1
InChIKeyUAOJKWROACQZKQ-GGIOFDJZSA-N
MW595.72 g/mol
LogP6.61
Rot. Bonds6

About (2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

(2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (PubChem CID 175550227) has the molecular formula C35H38FN5O3 and a molecular weight of 595.72 g/mol. Its IUPAC name is (2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
PubChem CID175550227
Molecular FormulaC35H38FN5O3
Molecular Weight595.72 g/mol
Exact Mass595.30
IUPAC Name(2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1C2CCCC2CC(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H]1c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C35H38FN5O3/c1-21-4-2-6-29(36)32(21)35(43)41-31-7-3-5-23(31)19-28(34(42)39-27-12-13-30-24(18-27)20-37-40-30)33(41)22-8-10-25(11-9-22)38-26-14-16-44-17-15-26/h2,4,6,8-13,18,20,23,26,28,31,33,38H,3,5,7,14-17,19H2,1H3,(H,37,40)(H,39,42)/t23?,28?,31?,33-/m0/s1
InChIKeyUAOJKWROACQZKQ-GGIOFDJZSA-N
XLogP6.61
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of (2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (CID 175550227) is (2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for (2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for (2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is Cc1cccc(F)c1C(=O)N1C2CCCC2CC(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H]1c1ccc(NC2CCOCC2)cc1.
What is the InChIKey of (2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The InChIKey is UAOJKWROACQZKQ-GGIOFDJZSA-N. The full InChI is InChI=1S/C35H38FN5O3/c1-21-4-2-6-29(36)32(21)35(43)41-31-7-3-5-23(31)19-28(34(42)39-27-12-13-30-24(18-27)20-37-40-30)33(41)22-8-10-25(11-9-22)38-26-14-16-44-17-15-26/h2,4,6,8-13,18,20,23,26,28,31,33,38H,3,5,7,14-17,19H2,1H3,(H,37,40)(H,39,42)/t23?,28?,31?,33-/m0/s1.
What are the key properties of (2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
(2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide has a molecular weight of 595.72 g/mol, XLogP of 6.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-fluoro-6-methylbenzoyl)-N-(1H-indazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 175550227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).