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]piperidine-4-carboxylic acid

C31H34ClF2N9O5 — CID 118526136

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]piperidine-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]piperidine-4-carboxylic acid (PubChem CID 118526136) has the molecular formula C31H34ClF2N9O5 and a molecular weight of 686.12 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]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 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]piperidine-4-carboxylic acid
• PubChem CID: 118526136
• Molecular Formula: C31H34ClF2N9O5
• Molecular Weight: 686.12 g/mol
• Exact Mass: 685.23
• IUPAC Name: 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]piperidine-4-carboxylic acid
• SMILES: O=C(Nc1cn(CC(=O)N2CCN(CCN3CCC(C(=O)O)CC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C31H34ClF2N9O5/c32-21-2-3-25(48-31(33)34)22(16-21)27-24(37-29(45)23-17-36-43-7-1-6-35-28(23)43)18-42(38-27)19-26(44)41-14-12-40(13-15-41)11-10-39-8-4-20(5-9-39)30(46)47/h1-3,6-7,16-18,20,31H,4-5,8-15,19H2,(H,37,45)(H,46,47)
• InChIKey: DIYWBYXOFDVEQX-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 150.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.12
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]piperidine-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]piperidine-4-carboxylic acid (CID 118526136) 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]piperidine-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]piperidine-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]piperidine-4-carboxylic acid is O=C(Nc1cn(CC(=O)N2CCN(CCN3CCC(C(=O)O)CC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

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]piperidine-4-carboxylic acid?

The InChIKey is DIYWBYXOFDVEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N9O5/c32-21-2-3-25(48-31(33)34)22(16-21)27-24(37-29(45)23-17-36-43-7-1-6-35-28(23)43)18-42(38-27)19-26(44)41-14-12-40(13-15-41)11-10-39-8-4-20(5-9-39)30(46)47/h1-3,6-7,16-18,20,31H,4-5,8-15,19H2,(H,37,45)(H,46,47).

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]piperidine-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]piperidine-4-carboxylic acid has a molecular weight of 686.12 g/mol, XLogP of 3.04, 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 118526136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).