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

C23H21ClF2N8O4 — CID 118522794

About 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522794) has the molecular formula C23H21ClF2N8O4 and a molecular weight of 546.92 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522794
• Molecular Formula: C23H21ClF2N8O4
• Molecular Weight: 546.92 g/mol
• Exact Mass: 546.13
• IUPAC Name: 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CC[C@@H](O)C2)nc1-c1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C23H21ClF2N8O4/c24-12-2-3-16(38-23(25)26)14(8-12)19-15(10-33(30-19)11-17(36)32-7-4-13(35)9-32)29-22(37)18-20(27)31-34-6-1-5-28-21(18)34/h1-3,5-6,8,10,13,23,35H,4,7,9,11H2,(H2,27,31)(H,29,37)/t13-/m1/s1
• InChIKey: MBBKLMHHKNIWTK-CYBMUJFWSA-N
• XLogP: 2.28
• TPSA: 152.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.92
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522794) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CC[C@@H](O)C2)nc1-c1cc(Cl)ccc1OC(F)F.

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

The InChIKey is MBBKLMHHKNIWTK-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21ClF2N8O4/c24-12-2-3-16(38-23(25)26)14(8-12)19-15(10-33(30-19)11-17(36)32-7-4-13(35)9-32)29-22(37)18-20(27)31-34-6-1-5-28-21(18)34/h1-3,5-6,8,10,13,23,35H,4,7,9,11H2,(H2,27,31)(H,29,37)/t13-/m1/s1.

What are the key properties of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.92 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).