(7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C27H31F3N4O — CID 118282401

IUPAC(7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCC3CCC(C#N)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N4O/c1-17(2)25-24-22(16-34(25)15-20-7-9-23(10-8-20)27(28,29)30)11-21(14-32-24)26(35)33-13-19-5-3-18(12-31)4-6-19/h7-11,14,17-19,25H,3-6,13,15-16H2,1-2H3,(H,33,35)/t18?,19?,25-/m0/s1
InChIKeyYTGFGTOKDYAZCN-BRVOVERQSA-N
MW484.57 g/mol
LogP5.87
Rot. Bonds6

About (7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282401) has the molecular formula C27H31F3N4O and a molecular weight of 484.57 g/mol. Its IUPAC name is (7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282401
Molecular FormulaC27H31F3N4O
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC Name(7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCC3CCC(C#N)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N4O/c1-17(2)25-24-22(16-34(25)15-20-7-9-23(10-8-20)27(28,29)30)11-21(14-32-24)26(35)33-13-19-5-3-18(12-31)4-6-19/h7-11,14,17-19,25H,3-6,13,15-16H2,1-2H3,(H,33,35)/t18?,19?,25-/m0/s1
InChIKeyYTGFGTOKDYAZCN-BRVOVERQSA-N
XLogP5.87
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282401) is (7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)NCC3CCC(C#N)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is YTGFGTOKDYAZCN-BRVOVERQSA-N. The full InChI is InChI=1S/C27H31F3N4O/c1-17(2)25-24-22(16-34(25)15-20-7-9-23(10-8-20)27(28,29)30)11-21(14-32-24)26(35)33-13-19-5-3-18(12-31)4-6-19/h7-11,14,17-19,25H,3-6,13,15-16H2,1-2H3,(H,33,35)/t18?,19?,25-/m0/s1.
What are the key properties of (7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 484.57 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(4-cyanocyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).