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

C29H29F2N7O3S — CID 146267853

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

2-[[2-ethyl-6-fluoro-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267853) has the molecular formula C29H29F2N7O3S and a molecular weight of 593.66 g/mol. Its IUPAC name is 2-[[2-ethyl-6-fluoro-5-[4-[(3R)-3-hydroxyoxolane-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-6-fluoro-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267853
• Molecular Formula: C29H29F2N7O3S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.20
• IUPAC Name: 2-[[2-ethyl-6-fluoro-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nn2cc(F)c(N3CCN(C(=O)[C@@]4(O)CCOC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C29H29F2N7O3S/c1-3-21-26(35(2)28-33-25(24(15-32)42-28)18-4-6-19(30)7-5-18)23-14-22(20(31)16-38(23)34-21)36-9-11-37(12-10-36)27(39)29(40)8-13-41-17-29/h4-7,14,16,40H,3,8-13,17H2,1-2H3/t29-/m1/s1
• InChIKey: VTQGFDFPXDVKMQ-GDLZYMKVSA-N
• XLogP: 3.74
• TPSA: 110.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-fluoro-5-[4-[(3R)-3-hydroxyoxolane-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-6-fluoro-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267853) is 2-[[2-ethyl-6-fluoro-5-[4-[(3R)-3-hydroxyoxolane-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-6-fluoro-5-[4-[(3R)-3-hydroxyoxolane-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-6-fluoro-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2cc(F)c(N3CCN(C(=O)[C@@]4(O)CCOC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

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

The InChIKey is VTQGFDFPXDVKMQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H29F2N7O3S/c1-3-21-26(35(2)28-33-25(24(15-32)42-28)18-4-6-19(30)7-5-18)23-14-22(20(31)16-38(23)34-21)36-9-11-37(12-10-36)27(39)29(40)8-13-41-17-29/h4-7,14,16,40H,3,8-13,17H2,1-2H3/t29-/m1/s1.

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

2-[[2-ethyl-6-fluoro-5-[4-[(3R)-3-hydroxyoxolane-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 593.66 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-fluoro-5-[4-[(3R)-3-hydroxyoxolane-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 146267853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).