(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C28H35F3N4O3 — CID 118282391

IUPAC(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(O)C(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1
InChIInChI=1S/C28H35F3N4O3/c1-17(2)25-24-22(16-35(25)15-20-4-6-23(7-5-20)28(29,30)31)12-21(14-32-24)26(37)33-13-19-8-10-34(11-9-19)27(38)18(3)36/h4-7,12,14,17-19,25,36H,8-11,13,15-16H2,1-3H3,(H,33,37)/t18?,25-/m0/s1
InChIKeyUTEPHAYZFXNWJC-LYIYLXCWSA-N
MW532.61 g/mol
LogP4.16
Rot. Bonds7

About (7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282391) has the molecular formula C28H35F3N4O3 and a molecular weight of 532.61 g/mol. Its IUPAC name is (7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]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-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282391
Molecular FormulaC28H35F3N4O3
Molecular Weight532.61 g/mol
Exact Mass532.27
IUPAC Name(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(O)C(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1
InChIInChI=1S/C28H35F3N4O3/c1-17(2)25-24-22(16-35(25)15-20-4-6-23(7-5-20)28(29,30)31)12-21(14-32-24)26(37)33-13-19-8-10-34(11-9-19)27(38)18(3)36/h4-7,12,14,17-19,25,36H,8-11,13,15-16H2,1-3H3,(H,33,37)/t18?,25-/m0/s1
InChIKeyUTEPHAYZFXNWJC-LYIYLXCWSA-N
XLogP4.16
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]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-[[1-(2-hydroxypropanoyl)piperidin-4-yl]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-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282391) is (7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]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-[[1-(2-hydroxypropanoyl)piperidin-4-yl]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-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(O)C(=O)N1CCC(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CC1.
What is the InChIKey of (7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is UTEPHAYZFXNWJC-LYIYLXCWSA-N. The full InChI is InChI=1S/C28H35F3N4O3/c1-17(2)25-24-22(16-35(25)15-20-4-6-23(7-5-20)28(29,30)31)12-21(14-32-24)26(37)33-13-19-8-10-34(11-9-19)27(38)18(3)36/h4-7,12,14,17-19,25,36H,8-11,13,15-16H2,1-3H3,(H,33,37)/t18?,25-/m0/s1.
What are the key properties of (7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).