(2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide

C27H21F3N6O — CID 162687406

About (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide

(2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide (PubChem CID 162687406) has the molecular formula C27H21F3N6O and a molecular weight of 502.50 g/mol. Its IUPAC name is (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide
• PubChem CID: 162687406
• Molecular Formula: C27H21F3N6O
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.17
• IUPAC Name: (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide
• SMILES: Cc1cnc2c(-c3ccccn3)c(-c3ccnc(NC(=O)[C@@H](CC(F)F)c4ccc(F)cc4)c3)[nH]c2n1
• InChI: InChI=1S/C27H21F3N6O/c1-15-14-33-25-23(20-4-2-3-10-31-20)24(36-26(25)34-15)17-9-11-32-22(12-17)35-27(37)19(13-21(29)30)16-5-7-18(28)8-6-16/h2-12,14,19,21H,13H2,1H3,(H,34,36)(H,32,35,37)/t19-/m0/s1
• InChIKey: IXJBXEVVCQDQHP-IBGZPJMESA-N
• XLogP: 5.91
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide?

The IUPAC name of (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide (CID 162687406) is (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide.

What is the SMILES notation for (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide?

The canonical SMILES for (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide is Cc1cnc2c(-c3ccccn3)c(-c3ccnc(NC(=O)[C@@H](CC(F)F)c4ccc(F)cc4)c3)[nH]c2n1.

What is the InChIKey of (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide?

The InChIKey is IXJBXEVVCQDQHP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H21F3N6O/c1-15-14-33-25-23(20-4-2-3-10-31-20)24(36-26(25)34-15)17-9-11-32-22(12-17)35-27(37)19(13-21(29)30)16-5-7-18(28)8-6-16/h2-12,14,19,21H,13H2,1H3,(H,34,36)(H,32,35,37)/t19-/m0/s1.

What are the key properties of (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide?

(2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide has a molecular weight of 502.50 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide is sourced from PubChem (CID 162687406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).