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

C32H36ClF2N9O5 — CID 118522702

IUPAC1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H36ClF2N9O5/c1-20-15-21(31(47)48)5-8-41(20)12-9-40-10-13-42(14-11-40)27(45)19-43-18-25(38-30(46)24-17-37-44-7-2-6-36-29(24)44)28(39-43)23-16-22(33)3-4-26(23)49-32(34)35/h2-4,6-7,16-18,20-21,32H,5,8-15,19H2,1H3,(H,38,46)(H,47,48)
InChIKeyQYDHSKCQWOENLE-UHFFFAOYSA-N
MW700.15 g/mol
LogP3.43
Rot. Bonds11

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

1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 118522702) has the molecular formula C32H36ClF2N9O5 and a molecular weight of 700.15 g/mol. Its IUPAC name is 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID118522702
Molecular FormulaC32H36ClF2N9O5
Molecular Weight700.15 g/mol
Exact Mass699.25
IUPAC Name1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H36ClF2N9O5/c1-20-15-21(31(47)48)5-8-41(20)12-9-40-10-13-42(14-11-40)27(45)19-43-18-25(38-30(46)24-17-37-44-7-2-6-36-29(24)44)28(39-43)23-16-22(33)3-4-26(23)49-32(34)35/h2-4,6-7,16-18,20-21,32H,5,8-15,19H2,1H3,(H,38,46)(H,47,48)
InChIKeyQYDHSKCQWOENLE-UHFFFAOYSA-N
XLogP3.43
TPSA150.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.15
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid (CID 118522702) is 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is QYDHSKCQWOENLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF2N9O5/c1-20-15-21(31(47)48)5-8-41(20)12-9-40-10-13-42(14-11-40)27(45)19-43-18-25(38-30(46)24-17-37-44-7-2-6-36-29(24)44)28(39-43)23-16-22(33)3-4-26(23)49-32(34)35/h2-4,6-7,16-18,20-21,32H,5,8-15,19H2,1H3,(H,38,46)(H,47,48).
What are the key properties of 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid?
1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 700.15 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118522702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).