(4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide

C35H37F4N3O3 — CID 171362479

IUPAC(4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)C2C[C@@H]3COC[C@@H]3N(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C35H37F4N3O3/c1-20-10-13-26(17-28(20)35(37,38)39)41-33(43)27-16-23-18-45-19-30(23)42(34(44)31-21(2)6-5-9-29(31)36)32(27)22-11-14-25(15-12-22)40-24-7-3-4-8-24/h5-6,9-15,17,23-24,27,30,32,40H,3-4,7-8,16,18-19H2,1-2H3,(H,41,43)/t23-,27?,30+,32?/m1/s1
InChIKeyOSGRUDAWFSBDEN-SGAZRMQPSA-N
MW623.69 g/mol
LogP7.67
Rot. Bonds6

About (4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide

(4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide (PubChem CID 171362479) has the molecular formula C35H37F4N3O3 and a molecular weight of 623.69 g/mol. Its IUPAC name is (4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide
PubChem CID171362479
Molecular FormulaC35H37F4N3O3
Molecular Weight623.69 g/mol
Exact Mass623.28
IUPAC Name(4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)C2C[C@@H]3COC[C@@H]3N(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C35H37F4N3O3/c1-20-10-13-26(17-28(20)35(37,38)39)41-33(43)27-16-23-18-45-19-30(23)42(34(44)31-21(2)6-5-9-29(31)36)32(27)22-11-14-25(15-12-22)40-24-7-3-4-8-24/h5-6,9-15,17,23-24,27,30,32,40H,3-4,7-8,16,18-19H2,1-2H3,(H,41,43)/t23-,27?,30+,32?/m1/s1
InChIKeyOSGRUDAWFSBDEN-SGAZRMQPSA-N
XLogP7.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.69
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide (CID 171362479) is (4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide is Cc1ccc(NC(=O)C2C[C@@H]3COC[C@@H]3N(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of (4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide?
The InChIKey is OSGRUDAWFSBDEN-SGAZRMQPSA-N. The full InChI is InChI=1S/C35H37F4N3O3/c1-20-10-13-26(17-28(20)35(37,38)39)41-33(43)27-16-23-18-45-19-30(23)42(34(44)31-21(2)6-5-9-29(31)36)32(27)22-11-14-25(15-12-22)40-24-7-3-4-8-24/h5-6,9-15,17,23-24,27,30,32,40H,3-4,7-8,16,18-19H2,1-2H3,(H,41,43)/t23-,27?,30+,32?/m1/s1.
What are the key properties of (4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide?
(4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide has a molecular weight of 623.69 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 171362479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).