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

C27H28ClF2N7O5 — CID 118531652

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

tert-butyl (3R,4R)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 118531652) has the molecular formula C27H28ClF2N7O5 and a molecular weight of 604.01 g/mol. Its IUPAC name is tert-butyl (3R,4R)-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: tert-butyl (3R,4R)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 118531652
• Molecular Formula: C27H28ClF2N7O5
• Molecular Weight: 604.01 g/mol
• Exact Mass: 603.18
• IUPAC Name: tert-butyl (3R,4R)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)[C@H](O)C1
• InChI: InChI=1S/C27H28ClF2N7O5/c1-27(2,3)42-26(40)35-10-7-19(20(38)14-35)37-13-18(33-24(39)17-12-32-36-9-4-8-31-23(17)36)22(34-37)16-11-15(28)5-6-21(16)41-25(29)30/h4-6,8-9,11-13,19-20,25,38H,7,10,14H2,1-3H3,(H,33,39)/t19-,20-/m1/s1
• InChIKey: LTCKRBVURXYRCH-WOJBJXKFSA-N
• XLogP: 4.64
• TPSA: 136.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.01
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-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 tert-butyl (3R,4R)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate (CID 118531652) is tert-butyl (3R,4R)-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 tert-butyl (3R,4R)-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 tert-butyl (3R,4R)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)[C@H](O)C1.

What is the InChIKey of tert-butyl (3R,4R)-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 LTCKRBVURXYRCH-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H28ClF2N7O5/c1-27(2,3)42-26(40)35-10-7-19(20(38)14-35)37-13-18(33-24(39)17-12-32-36-9-4-8-31-23(17)36)22(34-37)16-11-15(28)5-6-21(16)41-25(29)30/h4-6,8-9,11-13,19-20,25,38H,7,10,14H2,1-3H3,(H,33,39)/t19-,20-/m1/s1.

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

tert-butyl (3R,4R)-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 604.01 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-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 118531652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).