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

C28H30ClF2N9O3 — CID 155245700

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155245700) has the molecular formula C28H30ClF2N9O3 and a molecular weight of 614.06 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-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-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155245700
• Molecular Formula: C28H30ClF2N9O3
• Molecular Weight: 614.06 g/mol
• Exact Mass: 613.21
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(CCN2CC[C@@H](n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C2=O)CC1
• InChI: InChI=1S/C28H30ClF2N9O3/c1-36-9-11-37(12-10-36)13-14-38-8-5-22(27(38)42)40-17-21(34-26(41)20-16-33-39-7-2-6-32-25(20)39)24(35-40)19-15-18(29)3-4-23(19)43-28(30)31/h2-4,6-7,15-17,22,28H,5,8-14H2,1H3,(H,34,41)/t22-/m1/s1
• InChIKey: OODDYRHQCHEFPQ-JOCHJYFZSA-N
• XLogP: 3.12
• TPSA: 113.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.06
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-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-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155245700) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-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-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-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-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(CCN2CC[C@@H](n3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C2=O)CC1.

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

The InChIKey is OODDYRHQCHEFPQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30ClF2N9O3/c1-36-9-11-37(12-10-36)13-14-38-8-5-22(27(38)42)40-17-21(34-26(41)20-16-33-39-7-2-6-32-25(20)39)24(35-40)19-15-18(29)3-4-23(19)43-28(30)31/h2-4,6-7,15-17,22,28H,5,8-14H2,1H3,(H,34,41)/t22-/m1/s1.

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 614.06 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155245700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).