1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid

C32H35ClF2N8O5 — CID 118526129

IUPAC1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid
SMILESCN1CCC(CC(C(=O)N2CCC(C(=O)O)CC2)n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H35ClF2N8O5/c1-40-11-5-19(6-12-40)15-25(30(45)41-13-7-20(8-14-41)31(46)47)43-18-24(38-29(44)23-17-37-42-10-2-9-36-28(23)42)27(39-43)22-16-21(33)3-4-26(22)48-32(34)35/h2-4,9-10,16-20,25,32H,5-8,11-15H2,1H3,(H,38,44)(H,46,47)
InChIKeyHPEUVLYXDZZLOK-UHFFFAOYSA-N
MW685.13 g/mol
LogP4.70
Rot. Bonds10

About 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid

1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid (PubChem CID 118526129) has the molecular formula C32H35ClF2N8O5 and a molecular weight of 685.13 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]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-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]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid
PubChem CID118526129
Molecular FormulaC32H35ClF2N8O5
Molecular Weight685.13 g/mol
Exact Mass684.24
IUPAC Name1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid
SMILESCN1CCC(CC(C(=O)N2CCC(C(=O)O)CC2)n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H35ClF2N8O5/c1-40-11-5-19(6-12-40)15-25(30(45)41-13-7-20(8-14-41)31(46)47)43-18-24(38-29(44)23-17-37-42-10-2-9-36-28(23)42)27(39-43)22-16-21(33)3-4-26(22)48-32(34)35/h2-4,9-10,16-20,25,32H,5-8,11-15H2,1H3,(H,38,44)(H,46,47)
InChIKeyHPEUVLYXDZZLOK-UHFFFAOYSA-N
XLogP4.70
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.13
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-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]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-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]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid (CID 118526129) is 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-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]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-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]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid is CN1CCC(CC(C(=O)N2CCC(C(=O)O)CC2)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]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is HPEUVLYXDZZLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF2N8O5/c1-40-11-5-19(6-12-40)15-25(30(45)41-13-7-20(8-14-41)31(46)47)43-18-24(38-29(44)23-17-37-42-10-2-9-36-28(23)42)27(39-43)22-16-21(33)3-4-26(22)48-32(34)35/h2-4,9-10,16-20,25,32H,5-8,11-15H2,1H3,(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]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid?
1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid has a molecular weight of 685.13 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118526129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).