2-[[2-ethyl-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

C29H29FN8O2S — CID 153290087

IUPAC2-[[2-ethyl-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
SMILESCCn1nc2ncc(N3CC4(CN(C(=O)[C@H]5CCOC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C29H29FN8O2S/c1-3-38-26(35(2)28-33-24(23(11-31)41-28)18-4-6-20(30)7-5-18)22-10-21(12-32-25(22)34-38)36-14-29(15-36)16-37(17-29)27(39)19-8-9-40-13-19/h4-7,10,12,19H,3,8-9,13-17H2,1-2H3/t19-/m0/s1
InChIKeyCGIONKQZXAIAMM-IBGZPJMESA-N
MW572.67 g/mol
LogP4.04
Rot. Bonds6

About 2-[[2-ethyl-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-ethyl-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 153290087) has the molecular formula C29H29FN8O2S and a molecular weight of 572.67 g/mol. Its IUPAC name is 2-[[2-ethyl-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-ethyl-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 CID153290087
Molecular FormulaC29H29FN8O2S
Molecular Weight572.67 g/mol
Exact Mass572.21
IUPAC Name2-[[2-ethyl-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
SMILESCCn1nc2ncc(N3CC4(CN(C(=O)[C@H]5CCOC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C29H29FN8O2S/c1-3-38-26(35(2)28-33-24(23(11-31)41-28)18-4-6-20(30)7-5-18)22-10-21(12-32-25(22)34-38)36-14-29(15-36)16-37(17-29)27(39)19-8-9-40-13-19/h4-7,10,12,19H,3,8-9,13-17H2,1-2H3/t19-/m0/s1
InChIKeyCGIONKQZXAIAMM-IBGZPJMESA-N
XLogP4.04
TPSA103.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-ethyl-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-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-ethyl-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 153290087) is 2-[[2-ethyl-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-ethyl-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-ethyl-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 CCn1nc2ncc(N3CC4(CN(C(=O)[C@H]5CCOC5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-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 CGIONKQZXAIAMM-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29FN8O2S/c1-3-38-26(35(2)28-33-24(23(11-31)41-28)18-4-6-20(30)7-5-18)22-10-21(12-32-25(22)34-38)36-14-29(15-36)16-37(17-29)27(39)19-8-9-40-13-19/h4-7,10,12,19H,3,8-9,13-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[[2-ethyl-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-ethyl-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 572.67 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-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 153290087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).