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

C27H34F2N8O5 — CID 146598373

IUPAC3-[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
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCCC(C(=O)O)C5)nc4C(F)F)c3n2)CC1
InChIInChI=1S/C27H34F2N8O5/c1-27(2,3)42-26(41)35-11-9-34(10-12-35)20-7-8-36-23(32-20)18(14-30-36)24(38)31-19-15-37(33-21(19)22(28)29)17-6-4-5-16(13-17)25(39)40/h7-8,14-17,22H,4-6,9-13H2,1-3H3,(H,31,38)(H,39,40)
InChIKeyMDYNHHFTZCZHST-UHFFFAOYSA-N
MW588.62 g/mol
LogP3.99
Rot. Bonds6

About 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

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 (PubChem CID 146598373) has the molecular formula C27H34F2N8O5 and a molecular weight of 588.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID146598373
Molecular FormulaC27H34F2N8O5
Molecular Weight588.62 g/mol
Exact Mass588.26
IUPAC Name3-[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
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCCC(C(=O)O)C5)nc4C(F)F)c3n2)CC1
InChIInChI=1S/C27H34F2N8O5/c1-27(2,3)42-26(41)35-11-9-34(10-12-35)20-7-8-36-23(32-20)18(14-30-36)24(38)31-19-15-37(33-21(19)22(28)29)17-6-4-5-16(13-17)25(39)40/h7-8,14-17,22H,4-6,9-13H2,1-3H3,(H,31,38)(H,39,40)
InChIKeyMDYNHHFTZCZHST-UHFFFAOYSA-N
XLogP3.99
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCCC(C(=O)O)C5)nc4C(F)F)c3n2)CC1.
What is the InChIKey of 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?
The InChIKey is MDYNHHFTZCZHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N8O5/c1-27(2,3)42-26(41)35-11-9-34(10-12-35)20-7-8-36-23(32-20)18(14-30-36)24(38)31-19-15-37(33-21(19)22(28)29)17-6-4-5-16(13-17)25(39)40/h7-8,14-17,22H,4-6,9-13H2,1-3H3,(H,31,38)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 588.62 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146598373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).