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

C31H33FN8O2S — CID 146267620

IUPAC2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CCC4(CN(C(=O)N5CC(O)C5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H33FN8O2S/c1-4-24-28(36(3)29-34-27(26(13-33)43-29)20-5-7-21(32)8-6-20)25-12-22(11-19(2)40(25)35-24)37-10-9-31(16-37)17-39(18-31)30(42)38-14-23(41)15-38/h5-8,11-12,23,41H,4,9-10,14-18H2,1-3H3
InChIKeyRKNHOGCGFFWXEO-UHFFFAOYSA-N
MW600.72 g/mol
LogP4.42
Rot. Bonds5

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

2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267620) has the molecular formula C31H33FN8O2S and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267620
Molecular FormulaC31H33FN8O2S
Molecular Weight600.72 g/mol
Exact Mass600.24
IUPAC Name2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CCC4(CN(C(=O)N5CC(O)C5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H33FN8O2S/c1-4-24-28(36(3)29-34-27(26(13-33)43-29)20-5-7-21(32)8-6-20)25-12-22(11-19(2)40(25)35-24)37-10-9-31(16-37)17-39(18-31)30(42)38-14-23(41)15-38/h5-8,11-12,23,41H,4,9-10,14-18H2,1-3H3
InChIKeyRKNHOGCGFFWXEO-UHFFFAOYSA-N
XLogP4.42
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[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-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267620) is 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[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-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C)cc(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-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is RKNHOGCGFFWXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O2S/c1-4-24-28(36(3)29-34-27(26(13-33)43-29)20-5-7-21(32)8-6-20)25-12-22(11-19(2)40(25)35-24)37-10-9-31(16-37)17-39(18-31)30(42)38-14-23(41)15-38/h5-8,11-12,23,41H,4,9-10,14-18H2,1-3H3.
What are the key properties of 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 600.72 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-5-[2-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).