2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H33F2N9OS — CID 146267696

About 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267696) has the molecular formula C31H33F2N9OS and a molecular weight of 617.73 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267696
• Molecular Formula: C31H33F2N9OS
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.25
• IUPAC Name: 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CN1CCN(C(=O)N2CCN(c3cc4c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)c(C5CC5)nn4cc3F)CC2)CC1
• InChI: InChI=1S/C31H33F2N9OS/c1-37-9-11-40(12-10-37)31(43)41-15-13-39(14-16-41)24-17-25-29(28(21-3-4-21)36-42(25)19-23(24)33)38(2)30-35-27(26(18-34)44-30)20-5-7-22(32)8-6-20/h5-8,17,19,21H,3-4,9-16H2,1-2H3
• InChIKey: RXBPRZBRPGBCQS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 87.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267696) is 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CN1CCN(C(=O)N2CCN(c3cc4c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)c(C5CC5)nn4cc3F)CC2)CC1.

What is the InChIKey of 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is RXBPRZBRPGBCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N9OS/c1-37-9-11-40(12-10-37)31(43)41-15-13-39(14-16-41)24-17-25-29(28(21-3-4-21)36-42(25)19-23(24)33)38(2)30-35-27(26(18-34)44-30)20-5-7-22(32)8-6-20/h5-8,17,19,21H,3-4,9-16H2,1-2H3.

What are the key properties of 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 617.73 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-cyclopropyl-6-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).