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

C30H32F2N8O2S — CID 146267597

IUPAC2-[[2-ethyl-6-fluoro-5-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2cc(F)c(N3CCN(CC(=O)N4CC[C@@H](O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H32F2N8O2S/c1-3-23-29(36(2)30-34-28(26(15-33)43-30)19-4-6-20(31)7-5-19)25-14-24(22(32)17-40(25)35-23)38-12-10-37(11-13-38)18-27(42)39-9-8-21(41)16-39/h4-7,14,17,21,41H,3,8-13,16,18H2,1-2H3/t21-/m1/s1
InChIKeyVADPMQPNAKIBES-OAQYLSRUSA-N
MW606.70 g/mol
LogP3.65
Rot. Bonds7

About 2-[[2-ethyl-6-fluoro-5-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]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-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267597) has the molecular formula C30H32F2N8O2S and a molecular weight of 606.70 g/mol. Its IUPAC name is 2-[[2-ethyl-6-fluoro-5-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-6-fluoro-5-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267597
Molecular FormulaC30H32F2N8O2S
Molecular Weight606.70 g/mol
Exact Mass606.23
IUPAC Name2-[[2-ethyl-6-fluoro-5-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2cc(F)c(N3CCN(CC(=O)N4CC[C@@H](O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H32F2N8O2S/c1-3-23-29(36(2)30-34-28(26(15-33)43-30)19-4-6-20(31)7-5-19)25-14-24(22(32)17-40(25)35-23)38-12-10-37(11-13-38)18-27(42)39-9-8-21(41)16-39/h4-7,14,17,21,41H,3,8-13,16,18H2,1-2H3/t21-/m1/s1
InChIKeyVADPMQPNAKIBES-OAQYLSRUSA-N
XLogP3.65
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-ethyl-6-fluoro-5-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-fluoro-5-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]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-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267597) is 2-[[2-ethyl-6-fluoro-5-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]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-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]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-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2cc(F)c(N3CCN(CC(=O)N4CC[C@@H](O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-fluoro-5-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is VADPMQPNAKIBES-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32F2N8O2S/c1-3-23-29(36(2)30-34-28(26(15-33)43-30)19-4-6-20(31)7-5-19)25-14-24(22(32)17-40(25)35-23)38-12-10-37(11-13-38)18-27(42)39-9-8-21(41)16-39/h4-7,14,17,21,41H,3,8-13,16,18H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[[2-ethyl-6-fluoro-5-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]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-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 606.70 g/mol, XLogP of 3.65, 7 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-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).