4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid

C30H27FN4O3 — CID 118059857

IUPAC4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn(C(c3ccccn3)C3CCCC3)c2c1
InChIInChI=1S/C30H27FN4O3/c1-17-27(18(2)38-34-17)21-14-26-28(33-15-21)23(20-10-11-22(30(36)37)24(31)13-20)16-35(26)29(19-7-3-4-8-19)25-9-5-6-12-32-25/h5-6,9-16,19,29H,3-4,7-8H2,1-2H3,(H,36,37)
InChIKeyJRQCVGIFUJUSKT-UHFFFAOYSA-N
MW510.57 g/mol
LogP6.99
Rot. Bonds6

About 4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid

4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid (PubChem CID 118059857) has the molecular formula C30H27FN4O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
PubChem CID118059857
Molecular FormulaC30H27FN4O3
Molecular Weight510.57 g/mol
Exact Mass510.21
IUPAC Name4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn(C(c3ccccn3)C3CCCC3)c2c1
InChIInChI=1S/C30H27FN4O3/c1-17-27(18(2)38-34-17)21-14-26-28(33-15-21)23(20-10-11-22(30(36)37)24(31)13-20)16-35(26)29(19-7-3-4-8-19)25-9-5-6-12-32-25/h5-6,9-16,19,29H,3-4,7-8H2,1-2H3,(H,36,37)
InChIKeyJRQCVGIFUJUSKT-UHFFFAOYSA-N
XLogP6.99
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid (CID 118059857) is 4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn(C(c3ccccn3)C3CCCC3)c2c1.
What is the InChIKey of 4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid?
The InChIKey is JRQCVGIFUJUSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3/c1-17-27(18(2)38-34-17)21-14-26-28(33-15-21)23(20-10-11-22(30(36)37)24(31)13-20)16-35(26)29(19-7-3-4-8-19)25-9-5-6-12-32-25/h5-6,9-16,19,29H,3-4,7-8H2,1-2H3,(H,36,37).
What are the key properties of 4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid?
4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid has a molecular weight of 510.57 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[cyclopentyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 118059857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).