4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid

C27H28F2N8O5 — CID 138694498

IUPAC4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(-c5ccc(C(=O)O)cc5)nc4C(F)F)c3n2)CC1
InChIInChI=1S/C27H28F2N8O5/c1-27(2,3)42-26(41)35-12-10-34(11-13-35)20-8-9-36-23(32-20)18(14-30-36)24(38)31-19-15-37(33-21(19)22(28)29)17-6-4-16(5-7-17)25(39)40/h4-9,14-15,22H,10-13H2,1-3H3,(H,31,38)(H,39,40)
InChIKeySCNCYRZEHWCFCO-UHFFFAOYSA-N
MW582.57 g/mol
LogP3.86
Rot. Bonds6

About 4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid

4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid (PubChem CID 138694498) has the molecular formula C27H28F2N8O5 and a molecular weight of 582.57 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid
PubChem CID138694498
Molecular FormulaC27H28F2N8O5
Molecular Weight582.57 g/mol
Exact Mass582.22
IUPAC Name4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(-c5ccc(C(=O)O)cc5)nc4C(F)F)c3n2)CC1
InChIInChI=1S/C27H28F2N8O5/c1-27(2,3)42-26(41)35-12-10-34(11-13-35)20-8-9-36-23(32-20)18(14-30-36)24(38)31-19-15-37(33-21(19)22(28)29)17-6-4-16(5-7-17)25(39)40/h4-9,14-15,22H,10-13H2,1-3H3,(H,31,38)(H,39,40)
InChIKeySCNCYRZEHWCFCO-UHFFFAOYSA-N
XLogP3.86
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid (CID 138694498) is 4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid is CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(-c5ccc(C(=O)O)cc5)nc4C(F)F)c3n2)CC1.
What is the InChIKey of 4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid?
The InChIKey is SCNCYRZEHWCFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O5/c1-27(2,3)42-26(41)35-12-10-34(11-13-35)20-8-9-36-23(32-20)18(14-30-36)24(38)31-19-15-37(33-21(19)22(28)29)17-6-4-16(5-7-17)25(39)40/h4-9,14-15,22H,10-13H2,1-3H3,(H,31,38)(H,39,40).
What are the key properties of 4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid?
4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid has a molecular weight of 582.57 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 138694498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).