2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C27H28FN7O2S2 — CID 153290094

IUPAC2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CC4(C3)CN(S(C)(=O)=O)C4)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C27H28FN7O2S2/c1-5-21-25(32(3)26-30-24(23(12-29)38-26)18-6-8-19(28)9-7-18)22-11-20(10-17(2)35(22)31-21)33-13-27(14-33)15-34(16-27)39(4,36)37/h6-11H,5,13-16H2,1-4H3
InChIKeyYMRKPMSQLHGEDI-UHFFFAOYSA-N
MW565.70 g/mol
LogP4.19
Rot. Bonds6

About 2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 153290094) has the molecular formula C27H28FN7O2S2 and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID153290094
Molecular FormulaC27H28FN7O2S2
Molecular Weight565.70 g/mol
Exact Mass565.17
IUPAC Name2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CC4(C3)CN(S(C)(=O)=O)C4)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C27H28FN7O2S2/c1-5-21-25(32(3)26-30-24(23(12-29)38-26)18-6-8-19(28)9-7-18)22-11-20(10-17(2)35(22)31-21)33-13-27(14-33)15-34(16-27)39(4,36)37/h6-11H,5,13-16H2,1-4H3
InChIKeyYMRKPMSQLHGEDI-UHFFFAOYSA-N
XLogP4.19
TPSA97.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 153290094) is 2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-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-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C)cc(N3CC4(C3)CN(S(C)(=O)=O)C4)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is YMRKPMSQLHGEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2S2/c1-5-21-25(32(3)26-30-24(23(12-29)38-26)18-6-8-19(28)9-7-18)22-11-20(10-17(2)35(22)31-21)33-13-27(14-33)15-34(16-27)39(4,36)37/h6-11H,5,13-16H2,1-4H3.
What are the key properties of 2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 565.70 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-7-methyl-5-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 153290094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).