2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide

C28H35F3N4O — CID 174188200

IUPAC2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC3CN(C)CC3NC2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C28H35F3N4O/c1-17-7-10-22(14-24(17)28(29,30)31)33-27(36)23-13-19-15-35(2)16-25(19)34-26(23)18-8-11-21(12-9-18)32-20-5-3-4-6-20/h7-12,14,19-20,23,25-26,32,34H,3-6,13,15-16H2,1-2H3,(H,33,36)
InChIKeyQBAGNTYDSIHJHZ-UHFFFAOYSA-N
MW500.61 g/mol
LogP5.59
Rot. Bonds5

About 2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide

2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 174188200) has the molecular formula C28H35F3N4O and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID174188200
Molecular FormulaC28H35F3N4O
Molecular Weight500.61 g/mol
Exact Mass500.28
IUPAC Name2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC3CN(C)CC3NC2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C28H35F3N4O/c1-17-7-10-22(14-24(17)28(29,30)31)33-27(36)23-13-19-15-35(2)16-25(19)34-26(23)18-8-11-21(12-9-18)32-20-5-3-4-6-20/h7-12,14,19-20,23,25-26,32,34H,3-6,13,15-16H2,1-2H3,(H,33,36)
InChIKeyQBAGNTYDSIHJHZ-UHFFFAOYSA-N
XLogP5.59
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 174188200) is 2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide is Cc1ccc(NC(=O)C2CC3CN(C)CC3NC2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is QBAGNTYDSIHJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O/c1-17-7-10-22(14-24(17)28(29,30)31)33-27(36)23-13-19-15-35(2)16-25(19)34-26(23)18-8-11-21(12-9-18)32-20-5-3-4-6-20/h7-12,14,19-20,23,25-26,32,34H,3-6,13,15-16H2,1-2H3,(H,33,36).
What are the key properties of 2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide?
2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 174188200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).