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

C23H21F3N10O — CID 163486155

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

3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile (PubChem CID 163486155) has the molecular formula C23H21F3N10O and a molecular weight of 510.48 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-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-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
• PubChem CID: 163486155
• Molecular Formula: C23H21F3N10O
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.19
• IUPAC Name: 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
• SMILES: Cn1nc(CF)nc1-c1nc(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncc1F
• InChI: InChI=1S/C23H21F3N10O/c1-33-21(30-19(11-24)32-33)20-17(26)13-28-22(31-20)34-4-6-35(7-5-34)23(37)36-18(2-3-29-36)15-8-14(12-27)9-16(25)10-15/h3,8-10,13,18H,2,4-7,11H2,1H3/t18-/m0/s1
• InChIKey: CISGVIIFBUYISS-SFHVURJKSA-N
• XLogP: 2.57
• TPSA: 119.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-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-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile (CID 163486155) is 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-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-(fluoromethyl)-2-methyl-1,2,4-triazol-3-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-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile is Cn1nc(CF)nc1-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-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

The InChIKey is CISGVIIFBUYISS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21F3N10O/c1-33-21(30-19(11-24)32-33)20-17(26)13-28-22(31-20)34-4-6-35(7-5-34)23(37)36-18(2-3-29-36)15-8-14(12-27)9-16(25)10-15/h3,8-10,13,18H,2,4-7,11H2,1H3/t18-/m0/s1.

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

3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile has a molecular weight of 510.48 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile is sourced from PubChem (CID 163486155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).