1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide

C29H32F4N10O3S — CID 167425626

IUPAC1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(CC(F)F)C(=O)C1(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CCCCC1
InChIInChI=1S/C29H32F4N10O3S/c1-41(17-23(30)31)27(44)29(9-3-2-4-10-29)39-22-13-25(35-15-20(22)21-8-12-42(40-21)28(32)33)37-24-7-11-34-26(38-24)18-14-36-43(16-18)47(45,46)19-5-6-19/h7-8,11-16,19,23,28H,2-6,9-10,17H2,1H3,(H2,34,35,37,38,39)
InChIKeySQGNSVWDEHOKHZ-UHFFFAOYSA-N
MW676.70 g/mol
LogP4.92
Rot. Bonds12

About 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide

1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide (PubChem CID 167425626) has the molecular formula C29H32F4N10O3S and a molecular weight of 676.70 g/mol. Its IUPAC name is 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide
PubChem CID167425626
Molecular FormulaC29H32F4N10O3S
Molecular Weight676.70 g/mol
Exact Mass676.23
IUPAC Name1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(CC(F)F)C(=O)C1(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CCCCC1
InChIInChI=1S/C29H32F4N10O3S/c1-41(17-23(30)31)27(44)29(9-3-2-4-10-29)39-22-13-25(35-15-20(22)21-8-12-42(40-21)28(32)33)37-24-7-11-34-26(38-24)18-14-36-43(16-18)47(45,46)19-5-6-19/h7-8,11-16,19,23,28H,2-6,9-10,17H2,1H3,(H2,34,35,37,38,39)
InChIKeySQGNSVWDEHOKHZ-UHFFFAOYSA-N
XLogP4.92
TPSA152.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.70
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
CID 67053220
2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
CID 67053231
US10189836, Example 184
CID 129270220
US10214537, Example 431
CID 130363641
US10214537, Example 433
CID 130363779
N-[[2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclopropanesulfonamide
CID 117720309
US10214537, Example 532
CID 130363289
US10214537, Example 505
CID 130363445
US11414413, Example 23
CID 138708526
US10214537, Example 430
CID 132210053
US10214537, Example 432
CID 130363196
9-(1-Cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one
CID 177381401

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide (CID 167425626) is 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide is CN(CC(F)F)C(=O)C1(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CCCCC1.
What is the InChIKey of 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide?
The InChIKey is SQGNSVWDEHOKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N10O3S/c1-41(17-23(30)31)27(44)29(9-3-2-4-10-29)39-22-13-25(35-15-20(22)21-8-12-42(40-21)28(32)33)37-24-7-11-34-26(38-24)18-14-36-43(16-18)47(45,46)19-5-6-19/h7-8,11-16,19,23,28H,2-6,9-10,17H2,1H3,(H2,34,35,37,38,39).
What are the key properties of 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide?
1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide has a molecular weight of 676.70 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N-(2,2-difluoroethyl)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 167425626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).