(3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide

C30H29F3N4O4 — CID 53299845

IUPAC(3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide
SMILESCC(C)NC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2[C@@H]1CCO
InChIInChI=1S/C30H29F3N4O4/c1-17(2)35-29(40)37-15-21-13-22(28(39)34-16-30(31,32)33)36-27(26(21)23(37)10-11-38)20-8-5-7-18(12-20)25-14-19-6-3-4-9-24(19)41-25/h3-9,12-14,17,23,38H,10-11,15-16H2,1-2H3,(H,34,39)(H,35,40)/t23-/m0/s1
InChIKeyWUGUQQZCGONQFT-QHCPKHFHSA-N
MW566.58 g/mol
LogP5.81
Rot. Bonds7

About (3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide

(3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide (PubChem CID 53299845) has the molecular formula C30H29F3N4O4 and a molecular weight of 566.58 g/mol. Its IUPAC name is (3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name(3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide
PubChem CID53299845
Molecular FormulaC30H29F3N4O4
Molecular Weight566.58 g/mol
Exact Mass566.21
IUPAC Name(3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide
SMILESCC(C)NC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2[C@@H]1CCO
InChIInChI=1S/C30H29F3N4O4/c1-17(2)35-29(40)37-15-21-13-22(28(39)34-16-30(31,32)33)36-27(26(21)23(37)10-11-38)20-8-5-7-18(12-20)25-14-19-6-3-4-9-24(19)41-25/h3-9,12-14,17,23,38H,10-11,15-16H2,1-2H3,(H,34,39)(H,35,40)/t23-/m0/s1
InChIKeyWUGUQQZCGONQFT-QHCPKHFHSA-N
XLogP5.81
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?
The IUPAC name of (3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide (CID 53299845) is (3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide.
What is the SMILES notation for (3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?
The canonical SMILES for (3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide is CC(C)NC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2[C@@H]1CCO.
What is the InChIKey of (3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?
The InChIKey is WUGUQQZCGONQFT-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29F3N4O4/c1-17(2)35-29(40)37-15-21-13-22(28(39)34-16-30(31,32)33)36-27(26(21)23(37)10-11-38)20-8-5-7-18(12-20)25-14-19-6-3-4-9-24(19)41-25/h3-9,12-14,17,23,38H,10-11,15-16H2,1-2H3,(H,34,39)(H,35,40)/t23-/m0/s1.
What are the key properties of (3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide?
(3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide has a molecular weight of 566.58 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-2-N-propan-2-yl-6-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 53299845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).