1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid

C32H35ClF2N8O6 — CID 118526166

IUPAC1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(CCN2CCOCC2)n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H35ClF2N8O6/c1-32(30(46)47)6-11-41(12-7-32)29(45)24(5-10-40-13-15-48-16-14-40)43-19-23(38-28(44)22-18-37-42-9-2-8-36-27(22)42)26(39-43)21-17-20(33)3-4-25(21)49-31(34)35/h2-4,8-9,17-19,24,31H,5-7,10-16H2,1H3,(H,38,44)(H,46,47)
InChIKeyQISKEZOHVAMXMD-UHFFFAOYSA-N
MW701.13 g/mol
LogP4.08
Rot. Bonds11

About 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid

1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 118526166) has the molecular formula C32H35ClF2N8O6 and a molecular weight of 701.13 g/mol. Its IUPAC name is 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID118526166
Molecular FormulaC32H35ClF2N8O6
Molecular Weight701.13 g/mol
Exact Mass700.23
IUPAC Name1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(CCN2CCOCC2)n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H35ClF2N8O6/c1-32(30(46)47)6-11-41(12-7-32)29(45)24(5-10-40-13-15-48-16-14-40)43-19-23(38-28(44)22-18-37-42-9-2-8-36-27(22)42)26(39-43)21-17-20(33)3-4-25(21)49-31(34)35/h2-4,8-9,17-19,24,31H,5-7,10-16H2,1H3,(H,38,44)(H,46,47)
InChIKeyQISKEZOHVAMXMD-UHFFFAOYSA-N
XLogP4.08
TPSA156.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.13
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid (CID 118526166) is 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C(CCN2CCOCC2)n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is QISKEZOHVAMXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF2N8O6/c1-32(30(46)47)6-11-41(12-7-32)29(45)24(5-10-40-13-15-48-16-14-40)43-19-23(38-28(44)22-18-37-42-9-2-8-36-27(22)42)26(39-43)21-17-20(33)3-4-25(21)49-31(34)35/h2-4,8-9,17-19,24,31H,5-7,10-16H2,1H3,(H,38,44)(H,46,47).
What are the key properties of 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid?
1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 701.13 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118526166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).