2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol

C27H31F2N9O3S — CID 167426040

IUPAC2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(CCO)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C27H31F2N9O3S/c28-27(29)37-11-8-22(36-37)21-15-31-25(13-23(21)33-19-3-1-17(2-4-19)9-12-39)34-24-7-10-30-26(35-24)18-14-32-38(16-18)42(40,41)20-5-6-20/h7-8,10-11,13-17,19-20,27,39H,1-6,9,12H2,(H2,30,31,33,34,35)
InChIKeyIRJQDMPFODCLDN-UHFFFAOYSA-N
MW599.67 g/mol
LogP4.43
Rot. Bonds11

About 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol

2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol (PubChem CID 167426040) has the molecular formula C27H31F2N9O3S and a molecular weight of 599.67 g/mol. Its IUPAC name is 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol.

Molecular Properties

Compound Name2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol
PubChem CID167426040
Molecular FormulaC27H31F2N9O3S
Molecular Weight599.67 g/mol
Exact Mass599.22
IUPAC Name2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(CCO)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C27H31F2N9O3S/c28-27(29)37-11-8-22(36-37)21-15-31-25(13-23(21)33-19-3-1-17(2-4-19)9-12-39)34-24-7-10-30-26(35-24)18-14-32-38(16-18)42(40,41)20-5-6-20/h7-8,10-11,13-17,19-20,27,39H,1-6,9,12H2,(H2,30,31,33,34,35)
InChIKeyIRJQDMPFODCLDN-UHFFFAOYSA-N
XLogP4.43
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol?
The IUPAC name of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol (CID 167426040) is 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol.
What is the SMILES notation for 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol?
The canonical SMILES for 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(CCO)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1.
What is the InChIKey of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol?
The InChIKey is IRJQDMPFODCLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N9O3S/c28-27(29)37-11-8-22(36-37)21-15-31-25(13-23(21)33-19-3-1-17(2-4-19)9-12-39)34-24-7-10-30-26(35-24)18-14-32-38(16-18)42(40,41)20-5-6-20/h7-8,10-11,13-17,19-20,27,39H,1-6,9,12H2,(H2,30,31,33,34,35).
What are the key properties of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol?
2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol has a molecular weight of 599.67 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]ethanol is sourced from PubChem (CID 167426040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).