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

C25H26F3N9O2S — CID 167425615

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(F)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C25H26F3N9O2S/c26-16-1-3-17(4-2-16)32-21-11-23(30-13-19(21)20-8-10-36(35-20)25(27)28)33-22-7-9-29-24(34-22)15-12-31-37(14-15)40(38,39)18-5-6-18/h7-14,16-18,25H,1-6H2,(H2,29,30,32,33,34)
InChIKeyVLCITFMILKGNDE-UHFFFAOYSA-N
MW573.61 g/mol
LogP4.77
Rot. Bonds9

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine (PubChem CID 167425615) has the molecular formula C25H26F3N9O2S and a molecular weight of 573.61 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine
PubChem CID167425615
Molecular FormulaC25H26F3N9O2S
Molecular Weight573.61 g/mol
Exact Mass573.19
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(F)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C25H26F3N9O2S/c26-16-1-3-17(4-2-16)32-21-11-23(30-13-19(21)20-8-10-36(35-20)25(27)28)33-22-7-9-29-24(34-22)15-12-31-37(14-15)40(38,39)18-5-6-18/h7-14,16-18,25H,1-6H2,(H2,29,30,32,33,34)
InChIKeyVLCITFMILKGNDE-UHFFFAOYSA-N
XLogP4.77
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)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]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine (CID 167425615) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(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]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine?
The InChIKey is VLCITFMILKGNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N9O2S/c26-16-1-3-17(4-2-16)32-21-11-23(30-13-19(21)20-8-10-36(35-20)25(27)28)33-22-7-9-29-24(34-22)15-12-31-37(14-15)40(38,39)18-5-6-18/h7-14,16-18,25H,1-6H2,(H2,29,30,32,33,34).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine has a molecular weight of 573.61 g/mol, XLogP of 4.77, 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]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-(4-fluorocyclohexyl)pyridine-2,4-diamine is sourced from PubChem (CID 167425615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).