4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol

C25H26F2N8O4S — CID 167425720

IUPAC4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(OC4CCC(O)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C25H26F2N8O4S/c26-25(27)34-10-8-20(33-34)19-13-29-23(11-21(19)39-17-3-1-16(36)2-4-17)31-22-7-9-28-24(32-22)15-12-30-35(14-15)40(37,38)18-5-6-18/h7-14,16-18,25,36H,1-6H2,(H,28,29,31,32)
InChIKeyFKNJPELTLOYNCO-UHFFFAOYSA-N
MW572.60 g/mol
LogP3.76
Rot. Bonds9

About 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol (PubChem CID 167425720) has the molecular formula C25H26F2N8O4S and a molecular weight of 572.60 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol
PubChem CID167425720
Molecular FormulaC25H26F2N8O4S
Molecular Weight572.60 g/mol
Exact Mass572.18
IUPAC Name4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(OC4CCC(O)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C25H26F2N8O4S/c26-25(27)34-10-8-20(33-34)19-13-29-23(11-21(19)39-17-3-1-16(36)2-4-17)31-22-7-9-28-24(32-22)15-12-30-35(14-15)40(37,38)18-5-6-18/h7-14,16-18,25,36H,1-6H2,(H,28,29,31,32)
InChIKeyFKNJPELTLOYNCO-UHFFFAOYSA-N
XLogP3.76
TPSA149.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

[2-[5-Cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide
CID 71611744
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine
CID 71612024
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine
CID 71612025
2-[5-cyclopropyl-1-(4-ethoxy-2,6-difluorobenzyl)-4-methyl-1H-pyrazol-3-yl]-5-[2-(methylsulfonyl)ethoxy]-N-(pyridin-4-yl)pyrimidin-4-amine
CID 71612266
N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 86567838
N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide
CID 86567851
N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide
CID 86567940
N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 86567941
N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine
CID 118056832
N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1-fluoromethanesulfonamide
CID 121360285
N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide
CID 153950383
2-[[2-[[2-(1-Cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167425631

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol (CID 167425720) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(OC4CCC(O)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1.
What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol?
The InChIKey is FKNJPELTLOYNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O4S/c26-25(27)34-10-8-20(33-34)19-13-29-23(11-21(19)39-17-3-1-16(36)2-4-17)31-22-7-9-28-24(32-22)15-12-30-35(14-15)40(37,38)18-5-6-18/h7-14,16-18,25,36H,1-6H2,(H,28,29,31,32).
What are the key properties of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol?
4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol has a molecular weight of 572.60 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]oxy]cyclohexan-1-ol is sourced from PubChem (CID 167425720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).