2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

C32H35N7O2S — CID 159245201

IUPAC2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
SMILES[2H]c1c(C)c(N2CC3(CN(C(=O)[C@@H]4CCOC4)C3)C2)cc2c(N(C)c3nc(-c4ccc(C)cc4)c(C#N)s3)c(CC)nn12
InChIInChI=1S/C32H35N7O2S/c1-5-24-29(36(4)31-34-28(27(13-33)42-31)22-8-6-20(2)7-9-22)26-12-25(21(3)14-39(26)35-24)37-16-32(17-37)18-38(19-32)30(40)23-10-11-41-15-23/h6-9,12,14,23H,5,10-11,15-19H2,1-4H3/t23-/m1/s1/i14D
InChIKeyOLKHFANTXVTPSS-QSAUJEHDSA-N
MW582.75 g/mol
LogP4.96
Rot. Bonds6

About 2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 159245201) has the molecular formula C32H35N7O2S and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
PubChem CID159245201
Molecular FormulaC32H35N7O2S
Molecular Weight582.75 g/mol
Exact Mass582.26
IUPAC Name2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
SMILES[2H]c1c(C)c(N2CC3(CN(C(=O)[C@@H]4CCOC4)C3)C2)cc2c(N(C)c3nc(-c4ccc(C)cc4)c(C#N)s3)c(CC)nn12
InChIInChI=1S/C32H35N7O2S/c1-5-24-29(36(4)31-34-28(27(13-33)42-31)22-8-6-20(2)7-9-22)26-12-25(21(3)14-39(26)35-24)37-16-32(17-37)18-38(19-32)30(40)23-10-11-41-15-23/h6-9,12,14,23H,5,10-11,15-19H2,1-4H3/t23-/m1/s1/i14D
InChIKeyOLKHFANTXVTPSS-QSAUJEHDSA-N
XLogP4.96
TPSA90.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (CID 159245201) is 2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is [2H]c1c(C)c(N2CC3(CN(C(=O)[C@@H]4CCOC4)C3)C2)cc2c(N(C)c3nc(-c4ccc(C)cc4)c(C#N)s3)c(CC)nn12.
What is the InChIKey of 2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is OLKHFANTXVTPSS-QSAUJEHDSA-N. The full InChI is InChI=1S/C32H35N7O2S/c1-5-24-29(36(4)31-34-28(27(13-33)42-31)22-8-6-20(2)7-9-22)26-12-25(21(3)14-39(26)35-24)37-16-32(17-37)18-38(19-32)30(40)23-10-11-41-15-23/h6-9,12,14,23H,5,10-11,15-19H2,1-4H3/t23-/m1/s1/i14D.
What are the key properties of 2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 582.75 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-deuterio-2-ethyl-6-methyl-5-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 159245201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).