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

C27H27ClF4N8O3 — CID 118522629

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522629) has the molecular formula C27H27ClF4N8O3 and a molecular weight of 623.01 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522629
• Molecular Formula: C27H27ClF4N8O3
• Molecular Weight: 623.01 g/mol
• Exact Mass: 622.18
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(F)(F)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C27H27ClF4N8O3/c1-27(31,32)15-34-17-5-9-38(10-6-17)22(41)14-39-13-20(36-25(42)19-12-35-40-8-2-7-33-24(19)40)23(37-39)18-11-16(28)3-4-21(18)43-26(29)30/h2-4,7-8,11-13,17,26,34H,5-6,9-10,14-15H2,1H3,(H,36,42)
• InChIKey: FBWVNMVKJOSVLR-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.01
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522629) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(F)(F)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

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

The InChIKey is FBWVNMVKJOSVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF4N8O3/c1-27(31,32)15-34-17-5-9-38(10-6-17)22(41)14-39-13-20(36-25(42)19-12-35-40-8-2-7-33-24(19)40)23(37-39)18-11-16(28)3-4-21(18)43-26(29)30/h2-4,7-8,11-13,17,26,34H,5-6,9-10,14-15H2,1H3,(H,36,42).

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 623.01 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).