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

C25H25F2N9O3S — CID 167425986

IUPAC4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-one
SMILESO=C1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C25H25F2N9O3S/c26-25(27)35-10-8-20(34-35)19-13-29-23(11-21(19)31-16-1-3-17(37)4-2-16)32-22-7-9-28-24(33-22)15-12-30-36(14-15)40(38,39)18-5-6-18/h7-14,16,18,25H,1-6H2,(H2,28,29,31,32,33)
InChIKeySNBZDGCTBGWESO-UHFFFAOYSA-N
MW569.60 g/mol
LogP4.00
Rot. Bonds9

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

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-one (PubChem CID 167425986) has the molecular formula C25H25F2N9O3S and a molecular weight of 569.60 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]amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-one
PubChem CID167425986
Molecular FormulaC25H25F2N9O3S
Molecular Weight569.60 g/mol
Exact Mass569.18
IUPAC Name4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-one
SMILESO=C1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C25H25F2N9O3S/c26-25(27)35-10-8-20(34-35)19-13-29-23(11-21(19)31-16-1-3-17(37)4-2-16)32-22-7-9-28-24(33-22)15-12-30-36(14-15)40(38,39)18-5-6-18/h7-14,16,18,25H,1-6H2,(H2,28,29,31,32,33)
InChIKeySNBZDGCTBGWESO-UHFFFAOYSA-N
XLogP4.00
TPSA149.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 54.00
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]amino]cyclohexan-1-one with MolForge

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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]amino]cyclohexan-1-one?
The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-one (CID 167425986) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-one.
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]amino]cyclohexan-1-one?
The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-one is O=C1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CC1.
What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-one?
The InChIKey is SNBZDGCTBGWESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N9O3S/c26-25(27)35-10-8-20(34-35)19-13-29-23(11-21(19)31-16-1-3-17(37)4-2-16)32-22-7-9-28-24(33-22)15-12-30-36(14-15)40(38,39)18-5-6-18/h7-14,16,18,25H,1-6H2,(H2,28,29,31,32,33).
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]amino]cyclohexan-1-one?
4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-one has a molecular weight of 569.60 g/mol, XLogP of 4.00, 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]amino]cyclohexan-1-one is sourced from PubChem (CID 167425986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).