4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide

C26H22F5N5O2 — CID 118046563

About 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide

4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide (PubChem CID 118046563) has the molecular formula C26H22F5N5O2 and a molecular weight of 531.49 g/mol. Its IUPAC name is 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
• PubChem CID: 118046563
• Molecular Formula: C26H22F5N5O2
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.17
• IUPAC Name: 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
• SMILES: Cc1nn(C(F)F)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(CF)c3)c(F)c2)c1
• InChI: InChI=1S/C26H22F5N5O2/c1-13-21(11-36(35-13)26(30)31)17-7-20(24(32)33-10-17)15-2-3-19(22(29)8-15)25(38)34-23(12-37)16-4-14(9-27)5-18(28)6-16/h2-8,10-11,23,26,37H,9,12H2,1H3,(H2,32,33)(H,34,38)/t23-/m1/s1
• InChIKey: CFKSUAFQUIDJIM-HSZRJFAPSA-N
• XLogP: 5.11
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?

The IUPAC name of 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide (CID 118046563) is 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide.

What is the SMILES notation for 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?

The canonical SMILES for 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide is Cc1nn(C(F)F)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cc(F)cc(CF)c3)c(F)c2)c1.

What is the InChIKey of 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?

The InChIKey is CFKSUAFQUIDJIM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22F5N5O2/c1-13-21(11-36(35-13)26(30)31)17-7-20(24(32)33-10-17)15-2-3-19(22(29)8-15)25(38)34-23(12-37)16-4-14(9-27)5-18(28)6-16/h2-8,10-11,23,26,37H,9,12H2,1H3,(H2,32,33)(H,34,38)/t23-/m1/s1.

What are the key properties of 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide?

4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide has a molecular weight of 531.49 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118046563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).