(3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C25H23F3N4O3 — CID 53299851

IUPAC(3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO
InChIInChI=1S/C25H23F3N4O3/c1-15(34)32-13-19-11-20(24(35)30-14-25(26,27)28)31-23(22(19)21(32)7-9-33)17-5-2-4-16(10-17)18-6-3-8-29-12-18/h2-6,8,10-12,21,33H,7,9,13-14H2,1H3,(H,30,35)/t21-/m0/s1
InChIKeyBXZXZOXSTSUALF-NRFANRHFSA-N
MW484.48 g/mol
LogP3.89
Rot. Bonds6

About (3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 53299851) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is (3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID53299851
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name(3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO
InChIInChI=1S/C25H23F3N4O3/c1-15(34)32-13-19-11-20(24(35)30-14-25(26,27)28)31-23(22(19)21(32)7-9-33)17-5-2-4-16(10-17)18-6-3-8-29-12-18/h2-6,8,10-12,21,33H,7,9,13-14H2,1H3,(H,30,35)/t21-/m0/s1
InChIKeyBXZXZOXSTSUALF-NRFANRHFSA-N
XLogP3.89
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 53299851) is (3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccnc4)c3)c2[C@@H]1CCO.
What is the InChIKey of (3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is BXZXZOXSTSUALF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-15(34)32-13-19-11-20(24(35)30-14-25(26,27)28)31-23(22(19)21(32)7-9-33)17-5-2-4-16(10-17)18-6-3-8-29-12-18/h2-6,8,10-12,21,33H,7,9,13-14H2,1H3,(H,30,35)/t21-/m0/s1.
What are the key properties of (3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 53299851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).