8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one

C28H28F3N9O3S2 — CID 167425716

IUPAC8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one
SMILESO=C1CCC2(CCC(Nc3cc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)ncc3-c3csc(C(F)(F)F)n3)CC2)N1
InChIInChI=1S/C28H28F3N9O3S2/c29-28(30,31)26-36-21(15-44-26)19-13-33-23(11-20(19)35-17-3-7-27(8-4-17)9-5-24(41)39-27)37-22-6-10-32-25(38-22)16-12-34-40(14-16)45(42,43)18-1-2-18/h6,10-15,17-18H,1-5,7-9H2,(H,39,41)(H2,32,33,35,37,38)
InChIKeyCMBVSSBCQKSETG-UHFFFAOYSA-N
MW659.72 g/mol
LogP4.96
Rot. Bonds8

About 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one

8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one (PubChem CID 167425716) has the molecular formula C28H28F3N9O3S2 and a molecular weight of 659.72 g/mol. Its IUPAC name is 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one
PubChem CID167425716
Molecular FormulaC28H28F3N9O3S2
Molecular Weight659.72 g/mol
Exact Mass659.17
IUPAC Name8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one
SMILESO=C1CCC2(CCC(Nc3cc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)ncc3-c3csc(C(F)(F)F)n3)CC2)N1
InChIInChI=1S/C28H28F3N9O3S2/c29-28(30,31)26-36-21(15-44-26)19-13-33-23(11-20(19)35-17-3-7-27(8-4-17)9-5-24(41)39-27)37-22-6-10-32-25(38-22)16-12-34-40(14-16)45(42,43)18-1-2-18/h6,10-15,17-18H,1-5,7-9H2,(H,39,41)(H2,32,33,35,37,38)
InChIKeyCMBVSSBCQKSETG-UHFFFAOYSA-N
XLogP4.96
TPSA156.68 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.72
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one with MolForge

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Related Compounds

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine
CID 167425604
1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
CID 167425606
1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide
CID 167425626
2-[4-[6-[[2-(1-Cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol
CID 167425627
4-[[2-[[2-(1-Cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one
CID 167425780
4-[[2-[[2-(1-Cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[4-(difluoromethyl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167425801
1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
CID 167425967
4-[[2-[[2-(1-Cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-one
CID 167425986
2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide
CID 167426045
cis-(1S,3R)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426053
8-[[2-[[2-(1-Cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one
CID 167426077
4-[[2-[[2-(1-Cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426100

Frequently Asked Questions

What is the IUPAC name of 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one?
The IUPAC name of 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one (CID 167425716) is 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one is O=C1CCC2(CCC(Nc3cc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)ncc3-c3csc(C(F)(F)F)n3)CC2)N1.
What is the InChIKey of 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one?
The InChIKey is CMBVSSBCQKSETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N9O3S2/c29-28(30,31)26-36-21(15-44-26)19-13-33-23(11-20(19)35-17-3-7-27(8-4-17)9-5-24(41)39-27)37-22-6-10-32-25(38-22)16-12-34-40(14-16)45(42,43)18-1-2-18/h6,10-15,17-18H,1-5,7-9H2,(H,39,41)(H2,32,33,35,37,38).
What are the key properties of 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one?
8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one has a molecular weight of 659.72 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 167425716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).