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

C28H35F3N8O5 — CID 172587003

IUPAC4-[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
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(C(=O)O)CC5)nc4C(F)F)c3n2)C1
InChIInChI=1S/C28H35F3N8O5/c1-28(2,3)44-27(43)33-17-10-16(29)12-37(13-17)21-8-9-38-24(35-21)19(11-32-38)25(40)34-20-14-39(36-22(20)23(30)31)18-6-4-15(5-7-18)26(41)42/h8-9,11,14-18,23H,4-7,10,12-13H2,1-3H3,(H,33,43)(H,34,40)(H,41,42)/t15?,16-,17-,18?/m1/s1
InChIKeyZPNGNDPCIMHORJ-QLOLRVAOSA-N
MW620.63 g/mol
LogP4.37
Rot. Bonds7

About 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

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 (PubChem CID 172587003) has the molecular formula C28H35F3N8O5 and a molecular weight of 620.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID172587003
Molecular FormulaC28H35F3N8O5
Molecular Weight620.63 g/mol
Exact Mass620.27
IUPAC Name4-[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
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(C(=O)O)CC5)nc4C(F)F)c3n2)C1
InChIInChI=1S/C28H35F3N8O5/c1-28(2,3)44-27(43)33-17-10-16(29)12-37(13-17)21-8-9-38-24(35-21)19(11-32-38)25(40)34-20-14-39(36-22(20)23(30)31)18-6-4-15(5-7-18)26(41)42/h8-9,11,14-18,23H,4-7,10,12-13H2,1-3H3,(H,33,43)(H,34,40)(H,41,42)/t15?,16-,17-,18?/m1/s1
InChIKeyZPNGNDPCIMHORJ-QLOLRVAOSA-N
XLogP4.37
TPSA155.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.63
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 172587039
tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
CID 172587242
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
tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
CID 172587324
N-[3-(difluoromethyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-5-[(2R)-2-methylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 174097796
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
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
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
5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599694
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](F)CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(C(=O)O)CC5)nc4C(F)F)c3n2)C1.
What is the InChIKey of 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?
The InChIKey is ZPNGNDPCIMHORJ-QLOLRVAOSA-N. The full InChI is InChI=1S/C28H35F3N8O5/c1-28(2,3)44-27(43)33-17-10-16(29)12-37(13-17)21-8-9-38-24(35-21)19(11-32-38)25(40)34-20-14-39(36-22(20)23(30)31)18-6-4-15(5-7-18)26(41)42/h8-9,11,14-18,23H,4-7,10,12-13H2,1-3H3,(H,33,43)(H,34,40)(H,41,42)/t15?,16-,17-,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 620.63 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172587003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).