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

C26H32F3N3O2 — CID 118282370

IUPAC(7S)-N-[2-(oxan-4-yl)ethyl]-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)NCCC3CCOCC3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N3O2/c1-17(2)24-23-21(16-32(24)15-19-3-5-22(6-4-19)26(27,28)29)13-20(14-31-23)25(33)30-10-7-18-8-11-34-12-9-18/h3-6,13-14,17-18,24H,7-12,15-16H2,1-2H3,(H,30,33)/t24-/m0/s1
InChIKeyZCMRDFJGQVCFIK-DEOSSOPVSA-N
MW475.56 g/mol
LogP5.36
Rot. Bonds7

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

(7S)-N-[2-(oxan-4-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282370) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is (7S)-N-[2-(oxan-4-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[2-(oxan-4-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282370
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name(7S)-N-[2-(oxan-4-yl)ethyl]-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)NCCC3CCOCC3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N3O2/c1-17(2)24-23-21(16-32(24)15-19-3-5-22(6-4-19)26(27,28)29)13-20(14-31-23)25(33)30-10-7-18-8-11-34-12-9-18/h3-6,13-14,17-18,24H,7-12,15-16H2,1-2H3,(H,30,33)/t24-/m0/s1
InChIKeyZCMRDFJGQVCFIK-DEOSSOPVSA-N
XLogP5.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-N-[2-(oxan-4-yl)ethyl]-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-[2-(oxan-4-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[2-(oxan-4-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282370) is (7S)-N-[2-(oxan-4-yl)ethyl]-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-[2-(oxan-4-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[2-(oxan-4-yl)ethyl]-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)NCCC3CCOCC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7S)-N-[2-(oxan-4-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is ZCMRDFJGQVCFIK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-17(2)24-23-21(16-32(24)15-19-3-5-22(6-4-19)26(27,28)29)13-20(14-31-23)25(33)30-10-7-18-8-11-34-12-9-18/h3-6,13-14,17-18,24H,7-12,15-16H2,1-2H3,(H,30,33)/t24-/m0/s1.
What are the key properties of (7S)-N-[2-(oxan-4-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[2-(oxan-4-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[2-(oxan-4-yl)ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).