2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H30F2N8O2S — CID 146267594

IUPAC2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2cc(F)c(N3CCC4(CN(C(=O)N5CC(O)C5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H30F2N8O2S/c1-3-22-27(36(2)28-34-26(25(11-33)43-28)18-4-6-19(31)7-5-18)24-10-23(21(32)14-40(24)35-22)37-9-8-30(15-37)16-39(17-30)29(42)38-12-20(41)13-38/h4-7,10,14,20,41H,3,8-9,12-13,15-17H2,1-2H3
InChIKeyOCWLXFPKYBVDDJ-UHFFFAOYSA-N
MW604.69 g/mol
LogP4.25
Rot. Bonds5

About 2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267594) has the molecular formula C30H30F2N8O2S and a molecular weight of 604.69 g/mol. Its IUPAC name is 2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-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-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267594
Molecular FormulaC30H30F2N8O2S
Molecular Weight604.69 g/mol
Exact Mass604.22
IUPAC Name2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2cc(F)c(N3CCC4(CN(C(=O)N5CC(O)C5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H30F2N8O2S/c1-3-22-27(36(2)28-34-26(25(11-33)43-28)18-4-6-19(31)7-5-18)24-10-23(21(32)14-40(24)35-22)37-9-8-30(15-37)16-39(17-30)29(42)38-12-20(41)13-38/h4-7,10,14,20,41H,3,8-9,12-13,15-17H2,1-2H3
InChIKeyOCWLXFPKYBVDDJ-UHFFFAOYSA-N
XLogP4.25
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.69
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-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-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-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-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267594) is 2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-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-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-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-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2cc(F)c(N3CCC4(CN(C(=O)N5CC(O)C5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is OCWLXFPKYBVDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8O2S/c1-3-22-27(36(2)28-34-26(25(11-33)43-28)18-4-6-19(31)7-5-18)24-10-23(21(32)14-40(24)35-22)37-9-8-30(15-37)16-39(17-30)29(42)38-12-20(41)13-38/h4-7,10,14,20,41H,3,8-9,12-13,15-17H2,1-2H3.
What are the key properties of 2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 604.69 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-fluoro-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).