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

C25H25F3N4O — CID 118282392

IUPAC(7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCc3ccncc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F3N4O/c1-16(2)23-22-20(15-32(23)14-18-3-5-21(6-4-18)25(26,27)28)11-19(13-30-22)24(33)31-12-17-7-9-29-10-8-17/h3-11,13,16,23H,12,14-15H2,1-2H3,(H,31,33)/t23-/m0/s1
InChIKeyBBPRHLLFCPGEBC-QHCPKHFHSA-N
MW454.50 g/mol
LogP5.14
Rot. Bonds6

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

(7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282392) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is (7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282392
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name(7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCc3ccncc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F3N4O/c1-16(2)23-22-20(15-32(23)14-18-3-5-21(6-4-18)25(26,27)28)11-19(13-30-22)24(33)31-12-17-7-9-29-10-8-17/h3-11,13,16,23H,12,14-15H2,1-2H3,(H,31,33)/t23-/m0/s1
InChIKeyBBPRHLLFCPGEBC-QHCPKHFHSA-N
XLogP5.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282392) is (7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)NCc3ccncc3)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is BBPRHLLFCPGEBC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-16(2)23-22-20(15-32(23)14-18-3-5-21(6-4-18)25(26,27)28)11-19(13-30-22)24(33)31-12-17-7-9-29-10-8-17/h3-11,13,16,23H,12,14-15H2,1-2H3,(H,31,33)/t23-/m0/s1.
What are the key properties of (7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-propan-2-yl-N-(pyridin-4-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).