4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid

C28H31F2N7O4 — CID 176583605

IUPAC4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1CCCCC1Nc1ccn2nc(-c3cn(-c4ccc(C(=O)O)cc4)nc3C(F)F)cc2n1
InChIInChI=1S/C28H31F2N7O4/c1-28(2,3)41-27(40)32-20-7-5-4-6-19(20)31-22-12-13-36-23(33-22)14-21(34-36)18-15-37(35-24(18)25(29)30)17-10-8-16(9-11-17)26(38)39/h8-15,19-20,25H,4-7H2,1-3H3,(H,31,33)(H,32,40)(H,38,39)
InChIKeyIQAUJDGBFAUFOR-UHFFFAOYSA-N
MW567.60 g/mol
LogP5.47
Rot. Bonds7

About 4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid

4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid (PubChem CID 176583605) has the molecular formula C28H31F2N7O4 and a molecular weight of 567.60 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid
PubChem CID176583605
Molecular FormulaC28H31F2N7O4
Molecular Weight567.60 g/mol
Exact Mass567.24
IUPAC Name4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1CCCCC1Nc1ccn2nc(-c3cn(-c4ccc(C(=O)O)cc4)nc3C(F)F)cc2n1
InChIInChI=1S/C28H31F2N7O4/c1-28(2,3)41-27(40)32-20-7-5-4-6-19(20)31-22-12-13-36-23(33-22)14-21(34-36)18-15-37(35-24(18)25(29)30)17-10-8-16(9-11-17)26(38)39/h8-15,19-20,25H,4-7H2,1-3H3,(H,31,33)(H,32,40)(H,38,39)
InChIKeyIQAUJDGBFAUFOR-UHFFFAOYSA-N
XLogP5.47
TPSA135.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid with MolForge

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Related Compounds

4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
4-[(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 845965
4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]benzoic acid
CID 44448320
4-[(3-Chloro-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)amino]benzoic acid
CID 44448342
4-[[8-(2-Propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199136
US10214537, Example 13
CID 132210105
Methyl 4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
CID 4429285
ethyl 4-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-ylamino)benzoate
CID 53325961
5-[2-(propylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705686

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid (CID 176583605) is 4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid is CC(C)(C)OC(=O)NC1CCCCC1Nc1ccn2nc(-c3cn(-c4ccc(C(=O)O)cc4)nc3C(F)F)cc2n1.
What is the InChIKey of 4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid?
The InChIKey is IQAUJDGBFAUFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O4/c1-28(2,3)41-27(40)32-20-7-5-4-6-19(20)31-22-12-13-36-23(33-22)14-21(34-36)18-15-37(35-24(18)25(29)30)17-10-8-16(9-11-17)26(38)39/h8-15,19-20,25H,4-7H2,1-3H3,(H,31,33)(H,32,40)(H,38,39).
What are the key properties of 4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid?
4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid has a molecular weight of 567.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 176583605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).