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

C33H36FN7O2S — CID 146267871

IUPAC2-[[2-ethyl-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CC4(CCN(C(=O)C5CCOCC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C33H36FN7O2S/c1-4-26-30(38(3)32-36-29(28(17-35)44-32)22-5-7-24(34)8-6-22)27-16-25(15-21(2)41(27)37-26)40-19-33(20-40)11-12-39(18-33)31(42)23-9-13-43-14-10-23/h5-8,15-16,23H,4,9-14,18-20H2,1-3H3
InChIKeyLYUAJXLQOADBGH-UHFFFAOYSA-N
MW613.76 g/mol
LogP5.57
Rot. Bonds6

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

2-[[2-ethyl-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267871) has the molecular formula C33H36FN7O2S and a molecular weight of 613.76 g/mol. Its IUPAC name is 2-[[2-ethyl-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-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-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267871
Molecular FormulaC33H36FN7O2S
Molecular Weight613.76 g/mol
Exact Mass613.26
IUPAC Name2-[[2-ethyl-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CC4(CCN(C(=O)C5CCOCC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C33H36FN7O2S/c1-4-26-30(38(3)32-36-29(28(17-35)44-32)22-5-7-24(34)8-6-22)27-16-25(15-21(2)41(27)37-26)40-19-33(20-40)11-12-39(18-33)31(42)23-9-13-43-14-10-23/h5-8,15-16,23H,4,9-14,18-20H2,1-3H3
InChIKeyLYUAJXLQOADBGH-UHFFFAOYSA-N
XLogP5.57
TPSA90.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[2-ethyl-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-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-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-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-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267871) is 2-[[2-ethyl-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-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-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-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-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C)cc(N3CC4(CCN(C(=O)C5CCOCC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is LYUAJXLQOADBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O2S/c1-4-26-30(38(3)32-36-29(28(17-35)44-32)22-5-7-24(34)8-6-22)27-16-25(15-21(2)41(27)37-26)40-19-33(20-40)11-12-39(18-33)31(42)23-9-13-43-14-10-23/h5-8,15-16,23H,4,9-14,18-20H2,1-3H3.
What are the key properties of 2-[[2-ethyl-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-7-methyl-5-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 613.76 g/mol, XLogP of 5.57, 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-[7-(oxane-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).