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

C25H25F3N8O3S2 — CID 167426053

IUPACcis-(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
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(N[C@@H]4CCC[C@H](O)C4)c(-c4csc(C(F)(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C25H25F3N8O3S2/c26-25(27,28)24-33-20(13-40-24)18-11-30-22(9-19(18)32-15-2-1-3-16(37)8-15)34-21-6-7-29-23(35-21)14-10-31-36(12-14)41(38,39)17-4-5-17/h6-7,9-13,15-17,37H,1-5,8H2,(H2,29,30,32,34,35)/t15-,16+/m1/s1
InChIKeyLAFQVXVLWLALMJ-CVEARBPZSA-N
MW606.66 g/mol
LogP4.68
Rot. Bonds8

About 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

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 (PubChem CID 167426053) has the molecular formula C25H25F3N8O3S2 and a molecular weight of 606.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID167426053
Molecular FormulaC25H25F3N8O3S2
Molecular Weight606.66 g/mol
Exact Mass606.14
IUPAC Namecis-(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
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(N[C@@H]4CCC[C@H](O)C4)c(-c4csc(C(F)(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C25H25F3N8O3S2/c26-25(27,28)24-33-20(13-40-24)18-11-30-22(9-19(18)32-15-2-1-3-16(37)8-15)34-21-6-7-29-23(35-21)14-10-31-36(12-14)41(38,39)17-4-5-17/h6-7,9-13,15-17,37H,1-5,8H2,(H2,29,30,32,34,35)/t15-,16+/m1/s1
InChIKeyLAFQVXVLWLALMJ-CVEARBPZSA-N
XLogP4.68
TPSA147.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(N[C@@H]4CCC[C@H](O)C4)c(-c4csc(C(F)(F)F)n4)cn3)n2)cn1.
What is the InChIKey of 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?
The InChIKey is LAFQVXVLWLALMJ-CVEARBPZSA-N. The full InChI is InChI=1S/C25H25F3N8O3S2/c26-25(27,28)24-33-20(13-40-24)18-11-30-22(9-19(18)32-15-2-1-3-16(37)8-15)34-21-6-7-29-23(35-21)14-10-31-36(12-14)41(38,39)17-4-5-17/h6-7,9-13,15-17,37H,1-5,8H2,(H2,29,30,32,34,35)/t15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 606.66 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167426053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).