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

C28H32F2N10O3S — CID 167425606

IUPAC1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CCCCC1
InChIInChI=1S/C28H32F2N10O3S/c1-38(2)26(41)28(10-4-3-5-11-28)36-22-14-24(32-16-20(22)21-9-13-39(37-21)27(29)30)34-23-8-12-31-25(35-23)18-15-33-40(17-18)44(42,43)19-6-7-19/h8-9,12-17,19,27H,3-7,10-11H2,1-2H3,(H2,31,32,34,35,36)
InChIKeyGMPRRYZHFVBOTA-UHFFFAOYSA-N
MW626.69 g/mol
LogP4.28
Rot. Bonds10

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

1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 167425606) has the molecular formula C28H32F2N10O3S and a molecular weight of 626.69 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,N-dimethylcyclohexane-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,N-dimethylcyclohexane-1-carboxamide
PubChem CID167425606
Molecular FormulaC28H32F2N10O3S
Molecular Weight626.69 g/mol
Exact Mass626.23
IUPAC Name1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CCCCC1
InChIInChI=1S/C28H32F2N10O3S/c1-38(2)26(41)28(10-4-3-5-11-28)36-22-14-24(32-16-20(22)21-9-13-39(37-21)27(29)30)34-23-8-12-31-25(35-23)18-15-33-40(17-18)44(42,43)19-6-7-19/h8-9,12-17,19,27H,3-7,10-11H2,1-2H3,(H2,31,32,34,35,36)
InChIKeyGMPRRYZHFVBOTA-UHFFFAOYSA-N
XLogP4.28
TPSA152.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 54.28
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,N-dimethylcyclohexane-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
6-((2-(1-(Cyclopropylsulfonyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)amino)-1-isopropyl-1H-pyrrolo[3,2-c]pyridine-3-carboxamide
CID 76283191
US10214537, Example 432
CID 130363196

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,N-dimethylcyclohexane-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,N-dimethylcyclohexane-1-carboxamide (CID 167425606) is 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-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,N-dimethylcyclohexane-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,N-dimethylcyclohexane-1-carboxamide is CN(C)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,N-dimethylcyclohexane-1-carboxamide?
The InChIKey is GMPRRYZHFVBOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N10O3S/c1-38(2)26(41)28(10-4-3-5-11-28)36-22-14-24(32-16-20(22)21-9-13-39(37-21)27(29)30)34-23-8-12-31-25(35-23)18-15-33-40(17-18)44(42,43)19-6-7-19/h8-9,12-17,19,27H,3-7,10-11H2,1-2H3,(H2,31,32,34,35,36).
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,N-dimethylcyclohexane-1-carboxamide?
1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 626.69 g/mol, XLogP of 4.28, 10 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,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 167425606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).