ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

C26H33F2N7O4 — CID 146599672

IUPACethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C26H33F2N7O4/c1-4-38-26(37)17-5-7-18(8-6-17)35-14-20(22(32-35)23(27)28)30-25(36)19-11-29-34-10-9-21(31-24(19)34)33-12-15(2)39-16(3)13-33/h9-11,14-18,23H,4-8,12-13H2,1-3H3,(H,30,36)/t15-,16+,17?,18?
InChIKeyYWTWXQZDSBRLJS-OQSMONGASA-N
MW545.59 g/mol
LogP4.02
Rot. Bonds7

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

ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 146599672) has the molecular formula C26H33F2N7O4 and a molecular weight of 545.59 g/mol. Its IUPAC name is ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID146599672
Molecular FormulaC26H33F2N7O4
Molecular Weight545.59 g/mol
Exact Mass545.26
IUPAC Nameethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C26H33F2N7O4/c1-4-38-26(37)17-5-7-18(8-6-17)35-14-20(22(32-35)23(27)28)30-25(36)19-11-29-34-10-9-21(31-24(19)34)33-12-15(2)39-16(3)13-33/h9-11,14-18,23H,4-8,12-13H2,1-3H3,(H,30,36)/t15-,16+,17?,18?
InChIKeyYWTWXQZDSBRLJS-OQSMONGASA-N
XLogP4.02
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[[(1R,2S)-2-morpholin-4-ylcyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122542170
[(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
CID 134263112
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[[(1R,2S)-2-morpholin-4-ylcyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263182
5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263270
[(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
CID 134263271
5-[(2-hydroxycyclohexyl)methylideneamino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145153244
N-[5-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598351
N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-(5-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598353
3-[3-(Difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 146598373
2-Tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146598380
Tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 146598457
4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 146598471

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 146599672) is ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(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 ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is YWTWXQZDSBRLJS-OQSMONGASA-N. The full InChI is InChI=1S/C26H33F2N7O4/c1-4-38-26(37)17-5-7-18(8-6-17)35-14-20(22(32-35)23(27)28)30-25(36)19-11-29-34-10-9-21(31-24(19)34)33-12-15(2)39-16(3)13-33/h9-11,14-18,23H,4-8,12-13H2,1-3H3,(H,30,36)/t15-,16+,17?,18?.
What are the key properties of ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 545.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(difluoromethyl)-4-[[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146599672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).