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

C23H20ClF2N7O5 — CID 118523148

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

(3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 118523148) has the molecular formula C23H20ClF2N7O5 and a molecular weight of 547.91 g/mol. Its IUPAC name is (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid
• PubChem CID: 118523148
• Molecular Formula: C23H20ClF2N7O5
• Molecular Weight: 547.91 g/mol
• Exact Mass: 547.12
• IUPAC Name: (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid
• SMILES: O=C(Nc1cn([C@@H]2CN(C(=O)O)CC[C@H]2O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C23H20ClF2N7O5/c24-12-2-3-18(38-22(25)26)13(8-12)19-15(29-21(35)14-9-28-32-6-1-5-27-20(14)32)10-33(30-19)16-11-31(23(36)37)7-4-17(16)34/h1-3,5-6,8-10,16-17,22,34H,4,7,11H2,(H,29,35)(H,36,37)/t16-,17-/m1/s1
• InChIKey: ZIKRBFZMUQONPR-IAGOWNOFSA-N
• XLogP: 3.39
• TPSA: 147.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.91
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid?

The IUPAC name of (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid (CID 118523148) is (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid.

What is the SMILES notation for (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid?

The canonical SMILES for (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid is O=C(Nc1cn([C@@H]2CN(C(=O)O)CC[C@H]2O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid?

The InChIKey is ZIKRBFZMUQONPR-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H20ClF2N7O5/c24-12-2-3-18(38-22(25)26)13(8-12)19-15(29-21(35)14-9-28-32-6-1-5-27-20(14)32)10-33(30-19)16-11-31(23(36)37)7-4-17(16)34/h1-3,5-6,8-10,16-17,22,34H,4,7,11H2,(H,29,35)(H,36,37)/t16-,17-/m1/s1.

What are the key properties of (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid?

(3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 547.91 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 118523148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).