2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine

C25H25F4N9O2S — CID 167425643

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(F)(F)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C25H25F4N9O2S/c26-24(27)37-10-6-19(36-37)18-13-31-22(11-20(18)33-16-3-7-25(28,29)8-4-16)34-21-5-9-30-23(35-21)15-12-32-38(14-15)41(39,40)17-1-2-17/h5-6,9-14,16-17,24H,1-4,7-8H2,(H2,30,31,33,34,35)
InChIKeyKQJHEEURLWRDOR-UHFFFAOYSA-N
MW591.60 g/mol
LogP5.07
Rot. Bonds9

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine (PubChem CID 167425643) has the molecular formula C25H25F4N9O2S and a molecular weight of 591.60 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine
PubChem CID167425643
Molecular FormulaC25H25F4N9O2S
Molecular Weight591.60 g/mol
Exact Mass591.18
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(F)(F)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C25H25F4N9O2S/c26-24(27)37-10-6-19(36-37)18-13-31-22(11-20(18)33-16-3-7-25(28,29)8-4-16)34-21-5-9-30-23(35-21)15-12-32-38(14-15)41(39,40)17-1-2-17/h5-6,9-14,16-17,24H,1-4,7-8H2,(H2,30,31,33,34,35)
InChIKeyKQJHEEURLWRDOR-UHFFFAOYSA-N
XLogP5.07
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine (CID 167425643) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(F)(F)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine?
The InChIKey is KQJHEEURLWRDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N9O2S/c26-24(27)37-10-6-19(36-37)18-13-31-22(11-20(18)33-16-3-7-25(28,29)8-4-16)34-21-5-9-30-23(35-21)15-12-32-38(14-15)41(39,40)17-1-2-17/h5-6,9-14,16-17,24H,1-4,7-8H2,(H2,30,31,33,34,35).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine has a molecular weight of 591.60 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4,4-difluorocyclohexyl)-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine is sourced from PubChem (CID 167425643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).