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

C31H31F2N7O3S — CID 150179023

IUPAC2-[[2-ethyl-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2cc(F)c(N3CC4(CN(C(=O)C5(O)CCOCC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H31F2N7O3S/c1-3-22-27(37(2)29-35-26(25(13-34)44-29)19-4-6-20(32)7-5-19)24-12-23(21(33)14-40(24)36-22)38-15-30(16-38)17-39(18-30)28(41)31(42)8-10-43-11-9-31/h4-7,12,14,42H,3,8-11,15-18H2,1-2H3
InChIKeyFLAFHTXKKZYIAI-UHFFFAOYSA-N
MW619.70 g/mol
LogP4.13
Rot. Bonds6

About 2-[[2-ethyl-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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 150179023) has the molecular formula C31H31F2N7O3S and a molecular weight of 619.70 g/mol. Its IUPAC name is 2-[[2-ethyl-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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 CID150179023
Molecular FormulaC31H31F2N7O3S
Molecular Weight619.70 g/mol
Exact Mass619.22
IUPAC Name2-[[2-ethyl-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2cc(F)c(N3CC4(CN(C(=O)C5(O)CCOCC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C31H31F2N7O3S/c1-3-22-27(37(2)29-35-26(25(13-34)44-29)19-4-6-20(32)7-5-19)24-12-23(21(33)14-40(24)36-22)38-15-30(16-38)17-39(18-30)28(41)31(42)8-10-43-11-9-31/h4-7,12,14,42H,3,8-11,15-18H2,1-2H3
InChIKeyFLAFHTXKKZYIAI-UHFFFAOYSA-N
XLogP4.13
TPSA110.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.70
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-ethyl-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-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-(4-hydroxyoxane-4-carbonyl)-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-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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 150179023) is 2-[[2-ethyl-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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 CCc1nn2cc(F)c(N3CC4(CN(C(=O)C5(O)CCOCC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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 FLAFHTXKKZYIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O3S/c1-3-22-27(37(2)29-35-26(25(13-34)44-29)19-4-6-20(32)7-5-19)24-12-23(21(33)14-40(24)36-22)38-15-30(16-38)17-39(18-30)28(41)31(42)8-10-43-11-9-31/h4-7,12,14,42H,3,8-11,15-18H2,1-2H3.
What are the key properties of 2-[[2-ethyl-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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 619.70 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-fluoro-5-[2-(4-hydroxyoxane-4-carbonyl)-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 150179023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).