2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H31FN8O2S — CID 154984599

IUPAC2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1nc2nn(C3CC3)c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c2cc1N1CC2(CN(C(=O)[C@H]3CCOC3)C2)C1
InChIInChI=1S/C31H31FN8O2S/c1-18-24(38-14-31(15-38)16-39(17-31)29(41)20-9-10-42-13-20)11-23-27(34-18)36-40(22-7-8-22)28(23)37(2)30-35-26(25(12-33)43-30)19-3-5-21(32)6-4-19/h3-6,11,20,22H,7-10,13-17H2,1-2H3/t20-/m0/s1
InChIKeyJATGLTNDOWZHEH-FQEVSTJZSA-N
MW598.71 g/mol
LogP4.66
Rot. Bonds6

About 2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 154984599) has the molecular formula C31H31FN8O2S and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID154984599
Molecular FormulaC31H31FN8O2S
Molecular Weight598.71 g/mol
Exact Mass598.23
IUPAC Name2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1nc2nn(C3CC3)c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c2cc1N1CC2(CN(C(=O)[C@H]3CCOC3)C2)C1
InChIInChI=1S/C31H31FN8O2S/c1-18-24(38-14-31(15-38)16-39(17-31)29(41)20-9-10-42-13-20)11-23-27(34-18)36-40(22-7-8-22)28(23)37(2)30-35-26(25(12-33)43-30)19-3-5-21(32)6-4-19/h3-6,11,20,22H,7-10,13-17H2,1-2H3/t20-/m0/s1
InChIKeyJATGLTNDOWZHEH-FQEVSTJZSA-N
XLogP4.66
TPSA103.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.71
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 154984599) is 2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is Cc1nc2nn(C3CC3)c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c2cc1N1CC2(CN(C(=O)[C@H]3CCOC3)C2)C1.
What is the InChIKey of 2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is JATGLTNDOWZHEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H31FN8O2S/c1-18-24(38-14-31(15-38)16-39(17-31)29(41)20-9-10-42-13-20)11-23-27(34-18)36-40(22-7-8-22)28(23)37(2)30-35-26(25(12-33)43-30)19-3-5-21(32)6-4-19/h3-6,11,20,22H,7-10,13-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 598.71 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-6-methyl-5-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 154984599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).