2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H28ClF2N9O4 — CID 118522390

About 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522390) has the molecular formula C26H28ClF2N9O4 and a molecular weight of 604.02 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522390
• Molecular Formula: C26H28ClF2N9O4
• Molecular Weight: 604.02 g/mol
• Exact Mass: 603.19
• IUPAC Name: 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COCCN1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C26H28ClF2N9O4/c1-41-12-11-35-7-9-36(10-8-35)20(39)15-37-14-18(22(33-37)17-13-16(27)3-4-19(17)42-26(28)29)32-25(40)21-23(30)34-38-6-2-5-31-24(21)38/h2-6,13-14,26H,7-12,15H2,1H3,(H2,30,34)(H,32,40)
• InChIKey: ILNJVNIQCBMNNM-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 145.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.02
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522390) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COCCN1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

What is the InChIKey of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ILNJVNIQCBMNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N9O4/c1-41-12-11-35-7-9-36(10-8-35)20(39)15-37-14-18(22(33-37)17-13-16(27)3-4-19(17)42-26(28)29)32-25(40)21-23(30)34-38-6-2-5-31-24(21)38/h2-6,13-14,26H,7-12,15H2,1H3,(H2,30,34)(H,32,40).

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

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 604.02 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).