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

C23H19ClF2N7O5- — CID 154317308

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

(3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 154317308) has the molecular formula C23H19ClF2N7O5- and a molecular weight of 546.90 g/mol. Its IUPAC name is (3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 154317308
• Molecular Formula: C23H19ClF2N7O5-
• Molecular Weight: 546.90 g/mol
• Exact Mass: 546.11
• IUPAC Name: (3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate
• SMILES: O=C(Nc1cn([C@H]2CCN(C(=O)[O-])C[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)16-4-7-31(23(36)37)11-17(16)34/h1-3,5-6,8-10,16-17,22,34H,4,7,11H2,(H,29,35)(H,36,37)/p-1/t16-,17-/m0/s1
• InChIKey: LTIUSQFSZUVGNZ-IRXDYDNUSA-M
• XLogP: 2.05
• TPSA: 149.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.90
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate (CID 154317308) is (3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate.

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

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

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

The InChIKey is LTIUSQFSZUVGNZ-IRXDYDNUSA-M. 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)16-4-7-31(23(36)37)11-17(16)34/h1-3,5-6,8-10,16-17,22,34H,4,7,11H2,(H,29,35)(H,36,37)/p-1/t16-,17-/m0/s1.

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

(3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 546.90 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 154317308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).