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

C29H30FN3O3 — CID 53299860

IUPAC(3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCCNC(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@@H](CCO)N(C(=O)CC1CC1)C2
InChIInChI=1S/C29H30FN3O3/c1-2-31-29(36)24-16-21-17-33(26(35)14-18-10-11-18)25(12-13-34)27(21)28(32-24)20-7-5-6-19(15-20)22-8-3-4-9-23(22)30/h3-9,15-16,18,25,34H,2,10-14,17H2,1H3,(H,31,36)/t25-/m1/s1
InChIKeyUCWGLTYNVMOYCJ-RUZDIDTESA-N
MW487.58 g/mol
LogP4.87
Rot. Bonds8

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

(3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 53299860) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is (3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID53299860
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name(3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCCNC(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@@H](CCO)N(C(=O)CC1CC1)C2
InChIInChI=1S/C29H30FN3O3/c1-2-31-29(36)24-16-21-17-33(26(35)14-18-10-11-18)25(12-13-34)27(21)28(32-24)20-7-5-6-19(15-20)22-8-3-4-9-23(22)30/h3-9,15-16,18,25,34H,2,10-14,17H2,1H3,(H,31,36)/t25-/m1/s1
InChIKeyUCWGLTYNVMOYCJ-RUZDIDTESA-N
XLogP4.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.87
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)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 53299860) is (3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CCNC(=O)c1cc2c(c(-c3cccc(-c4ccccc4F)c3)n1)[C@@H](CCO)N(C(=O)CC1CC1)C2.
What is the InChIKey of (3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is UCWGLTYNVMOYCJ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-2-31-29(36)24-16-21-17-33(26(35)14-18-10-11-18)25(12-13-34)27(21)28(32-24)20-7-5-6-19(15-20)22-8-3-4-9-23(22)30/h3-9,15-16,18,25,34H,2,10-14,17H2,1H3,(H,31,36)/t25-/m1/s1.
What are the key properties of (3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-cyclopropylacetyl)-N-ethyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 53299860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).