2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H33FN8O2S — CID 146267544

IUPAC2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2ccc(N3CC4(CCN(C(=O)N5CC(O)C5)CC4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H33FN8O2S/c1-3-24-28(36(2)29-34-27(26(15-33)43-29)20-4-6-21(32)7-5-20)25-14-22(8-11-40(25)35-24)39-18-31(19-39)9-12-37(13-10-31)30(42)38-16-23(41)17-38/h4-8,11,14,23,41H,3,9-10,12-13,16-19H2,1-2H3
InChIKeyHMGPXKQNDLHVIJ-UHFFFAOYSA-N
MW600.72 g/mol
LogP4.50
Rot. Bonds5

About 2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267544) has the molecular formula C31H33FN8O2S and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267544
Molecular FormulaC31H33FN8O2S
Molecular Weight600.72 g/mol
Exact Mass600.24
IUPAC Name2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2ccc(N3CC4(CCN(C(=O)N5CC(O)C5)CC4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H33FN8O2S/c1-3-24-28(36(2)29-34-27(26(15-33)43-29)20-4-6-21(32)7-5-20)25-14-22(8-11-40(25)35-24)39-18-31(19-39)9-12-37(13-10-31)30(42)38-16-23(41)17-38/h4-8,11,14,23,41H,3,9-10,12-13,16-19H2,1-2H3
InChIKeyHMGPXKQNDLHVIJ-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-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-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267544) is 2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-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-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2ccc(N3CC4(CCN(C(=O)N5CC(O)C5)CC4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is HMGPXKQNDLHVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O2S/c1-3-24-28(36(2)29-34-27(26(15-33)43-29)20-4-6-21(32)7-5-20)25-14-22(8-11-40(25)35-24)39-18-31(19-39)9-12-37(13-10-31)30(42)38-16-23(41)17-38/h4-8,11,14,23,41H,3,9-10,12-13,16-19H2,1-2H3.
What are the key properties of 2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-5-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[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 4.50, 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-[7-(3-hydroxyazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).