4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid

C26H33F2N7O4 — CID 146599863

IUPAC4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C26H33F2N7O4/c1-4-26(25(37)38)8-5-17(6-9-26)35-14-19(21(32-35)22(27)28)30-24(36)18-11-29-34-10-7-20(31-23(18)34)33-12-15(2)39-16(3)13-33/h7,10-11,14-17,22H,4-6,8-9,12-13H2,1-3H3,(H,30,36)(H,37,38)/t15-,16+,17?,26?
InChIKeyRJPPCAAULJCLHI-NCHVXFRUSA-N
MW545.59 g/mol
LogP4.33
Rot. Bonds7

About 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid

4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid (PubChem CID 146599863) has the molecular formula C26H33F2N7O4 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid
PubChem CID146599863
Molecular FormulaC26H33F2N7O4
Molecular Weight545.59 g/mol
Exact Mass545.26
IUPAC Name4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C26H33F2N7O4/c1-4-26(25(37)38)8-5-17(6-9-26)35-14-19(21(32-35)22(27)28)30-24(36)18-11-29-34-10-7-20(31-23(18)34)33-12-15(2)39-16(3)13-33/h7,10-11,14-17,22H,4-6,8-9,12-13H2,1-3H3,(H,30,36)(H,37,38)/t15-,16+,17?,26?
InChIKeyRJPPCAAULJCLHI-NCHVXFRUSA-N
XLogP4.33
TPSA126.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-(4-methylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175626399
N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072790
N-[3-(difluoromethyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-5-[(2R)-2-methylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 174097796
N-[1-(2-azaspiro[3.5]nonan-7-yl)-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596374
4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 166733888
N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599693
2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 160837261
N-[3-(difluoromethyl)-1-[4-[[[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166725891
N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-(2,2-dimethylmorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598975
N-[3-(difluoromethyl)-1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599596
5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166732980
4-[3-(difluoromethyl)-4-[[5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 172587003

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid (CID 146599863) is 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid is CCC1(C(=O)O)CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc34)c(C(F)F)n2)CC1.
What is the InChIKey of 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid?
The InChIKey is RJPPCAAULJCLHI-NCHVXFRUSA-N. The full InChI is InChI=1S/C26H33F2N7O4/c1-4-26(25(37)38)8-5-17(6-9-26)35-14-19(21(32-35)22(27)28)30-24(36)18-11-29-34-10-7-20(31-23(18)34)33-12-15(2)39-16(3)13-33/h7,10-11,14-17,22H,4-6,8-9,12-13H2,1-3H3,(H,30,36)(H,37,38)/t15-,16+,17?,26?.
What are the key properties of 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid?
4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid has a molecular weight of 545.59 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 146599863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).