(2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide

C35H37FN4O4 — CID 170687748

IUPAC(2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@H]3COCC3N(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCOCC3)cc2)cc1C#N
InChIInChI=1S/C35H37FN4O4/c1-21-6-9-28(16-24(21)18-37)39-34(41)29-17-25-19-44-20-31(25)40(35(42)32-22(2)4-3-5-30(32)36)33(29)23-7-10-26(11-8-23)38-27-12-14-43-15-13-27/h3-11,16,25,27,29,31,33,38H,12-15,17,19-20H2,1-2H3,(H,39,41)/t25-,29-,31?,33?/m0/s1
InChIKeyCGIQZUACHMHFCI-OVLGDLFESA-N
MW596.70 g/mol
LogP5.76
Rot. Bonds6

About (2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide

(2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide (PubChem CID 170687748) has the molecular formula C35H37FN4O4 and a molecular weight of 596.70 g/mol. Its IUPAC name is (2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide
PubChem CID170687748
Molecular FormulaC35H37FN4O4
Molecular Weight596.70 g/mol
Exact Mass596.28
IUPAC Name(2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@H]3COCC3N(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCOCC3)cc2)cc1C#N
InChIInChI=1S/C35H37FN4O4/c1-21-6-9-28(16-24(21)18-37)39-34(41)29-17-25-19-44-20-31(25)40(35(42)32-22(2)4-3-5-30(32)36)33(29)23-7-10-26(11-8-23)38-27-12-14-43-15-13-27/h3-11,16,25,27,29,31,33,38H,12-15,17,19-20H2,1-2H3,(H,39,41)/t25-,29-,31?,33?/m0/s1
InChIKeyCGIQZUACHMHFCI-OVLGDLFESA-N
XLogP5.76
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide with MolForge

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Related Compounds

(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
(4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
CID 171362490
1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid
CID 174188168
(2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-5-yl]-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
CID 175550223
(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
(2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
CID 171362473
(2R,3S,4aR,7aR)-N-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
CID 170687786
1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
CID 75214882
methyl 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 174188197
(2R,3S)-N-[3-[butyl(methyl)amino]-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxolan-3-ylamino)phenyl]piperidine-3-carboxamide
CID 138526912
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099016
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide (CID 170687748) is (2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2C[C@H]3COCC3N(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCOCC3)cc2)cc1C#N.
What is the InChIKey of (2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide?
The InChIKey is CGIQZUACHMHFCI-OVLGDLFESA-N. The full InChI is InChI=1S/C35H37FN4O4/c1-21-6-9-28(16-24(21)18-37)39-34(41)29-17-25-19-44-20-31(25)40(35(42)32-22(2)4-3-5-30(32)36)33(29)23-7-10-26(11-8-23)38-27-12-14-43-15-13-27/h3-11,16,25,27,29,31,33,38H,12-15,17,19-20H2,1-2H3,(H,39,41)/t25-,29-,31?,33?/m0/s1.
What are the key properties of (2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide?
(2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide has a molecular weight of 596.70 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR)-N-(3-cyano-4-methylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 170687748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).