N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C₅₄H₅₄Cl₂F₄N₁₆O₈ — CID 158855132

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158855132) has the molecular formula C₅₄H₅₄Cl₂F₄N₁₆O₈ and a molecular weight of 1202.03 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158855132
• Molecular Formula: C₅₄H₅₄Cl₂F₄N₁₆O₈
• Molecular Weight: 1202.03 g/mol
• Exact Mass: 1200.36
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(C2CCN(CCN3CCOCC3)C2=O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.O=C(Nc1cn(C2CCN(CCN3CCOCC3)C2=O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/2C27H27ClF2N8O4/c2*28-17-2-3-22(42-27(29)30)18(14-17)23-20(33-25(39)19-15-32-37-6-1-5-31-24(19)37)16-38(34-23)21-4-7-36(26(21)40)9-8-35-10-12-41-13-11-35/h2*1-3,5-6,14-16,21,27H,4,7-13H2,(H,33,39)
• InChIKey: IZYKNEUQWMGRLP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 238.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.03
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158855132) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(C2CCN(CCN3CCOCC3)C2=O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.O=C(Nc1cn(C2CCN(CCN3CCOCC3)C2=O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IZYKNEUQWMGRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H27ClF2N8O4/c2*28-17-2-3-22(42-27(29)30)18(14-17)23-20(33-25(39)19-15-32-37-6-1-5-31-24(19)37)16-38(34-23)21-4-7-36(26(21)40)9-8-35-10-12-41-13-11-35/h2*1-3,5-6,14-16,21,27H,4,7-13H2,(H,33,39).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1202.03 g/mol, XLogP of 6.41, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158855132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158855132 — identifiers, structure, computed properties (public domain)

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