(3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C30H32FN3O3 — CID 53299852

IUPAC(3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCCCNC(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@@H](CCO)N(C(=O)CC1CC1)C2
InChIInChI=1S/C30H32FN3O3/c1-2-13-32-30(37)25-17-22-18-34(27(36)15-19-10-11-19)26(12-14-35)28(22)29(33-25)21-7-5-6-20(16-21)23-8-3-4-9-24(23)31/h3-9,16-17,19,26,35H,2,10-15,18H2,1H3,(H,32,37)/t26-/m1/s1
InChIKeyHGJOKUAWJWHSLX-AREMUKBSSA-N
MW501.60 g/mol
LogP5.26
Rot. Bonds9

About (3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 53299852) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is (3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID53299852
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Name(3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCCCNC(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@@H](CCO)N(C(=O)CC1CC1)C2
InChIInChI=1S/C30H32FN3O3/c1-2-13-32-30(37)25-17-22-18-34(27(36)15-19-10-11-19)26(12-14-35)28(22)29(33-25)21-7-5-6-20(16-21)23-8-3-4-9-24(23)31/h3-9,16-17,19,26,35H,2,10-15,18H2,1H3,(H,32,37)/t26-/m1/s1
InChIKeyHGJOKUAWJWHSLX-AREMUKBSSA-N
XLogP5.26
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 53299852) is (3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CCCNC(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@@H](CCO)N(C(=O)CC1CC1)C2.
What is the InChIKey of (3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is HGJOKUAWJWHSLX-AREMUKBSSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-2-13-32-30(37)25-17-22-18-34(27(36)15-19-10-11-19)26(12-14-35)28(22)29(33-25)21-7-5-6-20(16-21)23-8-3-4-9-24(23)31/h3-9,16-17,19,26,35H,2,10-15,18H2,1H3,(H,32,37)/t26-/m1/s1.
What are the key properties of (3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 501.60 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-cyclopropylacetyl)-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 53299852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).