2-[[2-ethyl-5-[2-(2-hydroxyacetyl)-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

C29H30FN7O2S — CID 146267682

IUPAC2-[[2-ethyl-5-[2-(2-hydroxyacetyl)-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)CO)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C29H30FN7O2S/c1-4-22-27(34(3)28-32-26(24(13-31)40-28)19-5-7-20(30)8-6-19)23-12-21(11-18(2)37(23)33-22)35-10-9-29(15-35)16-36(17-29)25(39)14-38/h5-8,11-12,38H,4,9-10,14-17H2,1-3H3
InChIKeyAUDVTYREHTVUFU-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.14
Rot. Bonds6

About 2-[[2-ethyl-5-[2-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-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 146267682) has the molecular formula C29H30FN7O2S and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[2-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-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 CID146267682
Molecular FormulaC29H30FN7O2S
Molecular Weight559.67 g/mol
Exact Mass559.22
IUPAC Name2-[[2-ethyl-5-[2-(2-hydroxyacetyl)-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)CO)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C29H30FN7O2S/c1-4-22-27(34(3)28-32-26(24(13-31)40-28)19-5-7-20(30)8-6-19)23-12-21(11-18(2)37(23)33-22)35-10-9-29(15-35)16-36(17-29)25(39)14-38/h5-8,11-12,38H,4,9-10,14-17H2,1-3H3
InChIKeyAUDVTYREHTVUFU-UHFFFAOYSA-N
XLogP4.14
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-ethyl-5-[2-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-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 146267682) is 2-[[2-ethyl-5-[2-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-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)CO)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-5-[2-(2-hydroxyacetyl)-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 AUDVTYREHTVUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2S/c1-4-22-27(34(3)28-32-26(24(13-31)40-28)19-5-7-20(30)8-6-19)23-12-21(11-18(2)37(23)33-22)35-10-9-29(15-35)16-36(17-29)25(39)14-38/h5-8,11-12,38H,4,9-10,14-17H2,1-3H3.
What are the key properties of 2-[[2-ethyl-5-[2-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-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 559.67 g/mol, XLogP of 4.14, 6 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-(2-hydroxyacetyl)-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 146267682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).