3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile

C23H21F2N9O — CID 166859392

About 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile

3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile (PubChem CID 166859392) has the molecular formula C23H21F2N9O and a molecular weight of 477.48 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
• PubChem CID: 166859392
• Molecular Formula: C23H21F2N9O
• Molecular Weight: 477.48 g/mol
• Exact Mass: 477.18
• IUPAC Name: 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
• SMILES: Cc1ccnn1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncc1F
• InChI: InChI=1S/C23H21F2N9O/c1-15-2-4-28-33(15)21-19(25)14-27-22(30-21)31-6-8-32(9-7-31)23(35)34-20(3-5-29-34)17-10-16(13-26)11-18(24)12-17/h2,4-5,10-12,14,20H,3,6-9H2,1H3/t20-/m0/s1
• InChIKey: UDISZYJPEGHZIW-FQEVSTJZSA-N
• XLogP: 2.80
• TPSA: 106.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

The IUPAC name of 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile (CID 166859392) is 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

The canonical SMILES for 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile is Cc1ccnn1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncc1F.

What is the InChIKey of 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

The InChIKey is UDISZYJPEGHZIW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F2N9O/c1-15-2-4-28-33(15)21-19(25)14-27-22(30-21)31-6-8-32(9-7-31)23(35)34-20(3-5-29-34)17-10-16(13-26)11-18(24)12-17/h2,4-5,10-12,14,20H,3,6-9H2,1H3/t20-/m0/s1.

What are the key properties of 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile has a molecular weight of 477.48 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile is sourced from PubChem (CID 166859392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).