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

C27H33F3N4O3 — CID 118282397

IUPAC(7S)-N-[[1-(2-hydroxyacetyl)piperidin-4-yl]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)NCC3CCN(C(=O)CO)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H33F3N4O3/c1-17(2)25-24-21(15-34(25)14-19-3-5-22(6-4-19)27(28,29)30)11-20(13-31-24)26(37)32-12-18-7-9-33(10-8-18)23(36)16-35/h3-6,11,13,17-18,25,35H,7-10,12,14-16H2,1-2H3,(H,32,37)/t25-/m0/s1
InChIKeyNQVOKVSUPICVMO-VWLOTQADSA-N
MW518.58 g/mol
LogP3.77
Rot. Bonds7

About (7S)-N-[[1-(2-hydroxyacetyl)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-hydroxyacetyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282397) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is (7S)-N-[[1-(2-hydroxyacetyl)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-hydroxyacetyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282397
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name(7S)-N-[[1-(2-hydroxyacetyl)piperidin-4-yl]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)NCC3CCN(C(=O)CO)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H33F3N4O3/c1-17(2)25-24-21(15-34(25)14-19-3-5-22(6-4-19)27(28,29)30)11-20(13-31-24)26(37)32-12-18-7-9-33(10-8-18)23(36)16-35/h3-6,11,13,17-18,25,35H,7-10,12,14-16H2,1-2H3,(H,32,37)/t25-/m0/s1
InChIKeyNQVOKVSUPICVMO-VWLOTQADSA-N
XLogP3.77
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-N-[[1-(2-hydroxyacetyl)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-hydroxyacetyl)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-hydroxyacetyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282397) is (7S)-N-[[1-(2-hydroxyacetyl)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-hydroxyacetyl)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-hydroxyacetyl)piperidin-4-yl]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)NCC3CCN(C(=O)CO)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7S)-N-[[1-(2-hydroxyacetyl)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 NQVOKVSUPICVMO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-17(2)25-24-21(15-34(25)14-19-3-5-22(6-4-19)27(28,29)30)11-20(13-31-24)26(37)32-12-18-7-9-33(10-8-18)23(36)16-35/h3-6,11,13,17-18,25,35H,7-10,12,14-16H2,1-2H3,(H,32,37)/t25-/m0/s1.
What are the key properties of (7S)-N-[[1-(2-hydroxyacetyl)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-hydroxyacetyl)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 518.58 g/mol, XLogP of 3.77, 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-hydroxyacetyl)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 118282397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).