(2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid

C31H26F2N6O3 — CID 137426703

About (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 137426703) has the molecular formula C31H26F2N6O3 and a molecular weight of 568.58 g/mol. Its IUPAC name is (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid
• PubChem CID: 137426703
• Molecular Formula: C31H26F2N6O3
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.20
• IUPAC Name: (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1Cc2ccccc2N1c1nc(-c2cc(-c3ccon3)n(Cc3ccc(C4CCCC4)cc3F)n2)ncc1F
• InChI: InChI=1S/C31H26F2N6O3/c32-22-13-19(18-5-1-2-6-18)9-10-21(22)17-38-27(24-11-12-42-37-24)15-25(36-38)29-34-16-23(33)30(35-29)39-26-8-4-3-7-20(26)14-28(39)31(40)41/h3-4,7-13,15-16,18,28H,1-2,5-6,14,17H2,(H,40,41)/t28-/m0/s1
• InChIKey: QUYTZHYYPHOETO-NDEPHWFRSA-N
• XLogP: 6.13
• TPSA: 110.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid (CID 137426703) is (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1c1nc(-c2cc(-c3ccon3)n(Cc3ccc(C4CCCC4)cc3F)n2)ncc1F.

What is the InChIKey of (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid?

The InChIKey is QUYTZHYYPHOETO-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H26F2N6O3/c32-22-13-19(18-5-1-2-6-18)9-10-21(22)17-38-27(24-11-12-42-37-24)15-25(36-38)29-34-16-23(33)30(35-29)39-26-8-4-3-7-20(26)14-28(39)31(40)41/h3-4,7-13,15-16,18,28H,1-2,5-6,14,17H2,(H,40,41)/t28-/m0/s1.

What are the key properties of (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid?

(2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 568.58 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 137426703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).