2-[[2-ethyl-5-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H30FN7O2S — CID 146267560

About 2-[[2-ethyl-5-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267560) has the molecular formula C29H30FN7O2S and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-[(3R)-oxolane-3-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-ethyl-5-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267560
• Molecular Formula: C29H30FN7O2S
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.22
• IUPAC Name: 2-[[2-ethyl-5-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nn2ccc(N3CCN(C(=O)[C@@H]4CCOC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C29H30FN7O2S/c1-3-23-27(34(2)29-32-26(25(17-31)40-29)19-4-6-21(30)7-5-19)24-16-22(8-10-37(24)33-23)35-11-13-36(14-12-35)28(38)20-9-15-39-18-20/h4-8,10,16,20H,3,9,11-15,18H2,1-2H3/t20-/m1/s1
• InChIKey: WELQRYCERXHNEH-HXUWFJFHSA-N
• XLogP: 4.48
• TPSA: 90.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[4-[(3R)-oxolane-3-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-ethyl-5-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267560) is 2-[[2-ethyl-5-[4-[(3R)-oxolane-3-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-ethyl-5-[4-[(3R)-oxolane-3-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-ethyl-5-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2ccc(N3CCN(C(=O)[C@@H]4CCOC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-5-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is WELQRYCERXHNEH-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30FN7O2S/c1-3-23-27(34(2)29-32-26(25(17-31)40-29)19-4-6-21(30)7-5-19)24-16-22(8-10-37(24)33-23)35-11-13-36(14-12-35)28(38)20-9-15-39-18-20/h4-8,10,16,20H,3,9,11-15,18H2,1-2H3/t20-/m1/s1.

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

2-[[2-ethyl-5-[4-[(3R)-oxolane-3-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 559.67 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-5-[4-[(3R)-oxolane-3-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 146267560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).