N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C39H38ClFN8O4 — CID 140931661

About N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140931661) has the molecular formula C39H38ClFN8O4 and a molecular weight of 737.24 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140931661
• Molecular Formula: C39H38ClFN8O4
• Molecular Weight: 737.24 g/mol
• Exact Mass: 736.27
• IUPAC Name: N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(F)Oc1ccc(Cl)cc1-c1nn(CC(=O)N2CCC(N(C)Cc3cccc(Oc4ccccc4)c3)CC2)cc1NC(=O)c1cnn2cccnc12
• InChI: InChI=1S/C39H38ClFN8O4/c1-26(41)52-35-13-12-28(40)21-32(35)37-34(44-39(51)33-22-43-49-17-7-16-42-38(33)49)24-48(45-37)25-36(50)47-18-14-29(15-19-47)46(2)23-27-8-6-11-31(20-27)53-30-9-4-3-5-10-30/h3-13,16-17,20-22,24,26,29H,14-15,18-19,23,25H2,1-2H3,(H,44,51)
• InChIKey: OMECEMCLKGJAGC-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 119.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.24
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140931661) is N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]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-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(F)Oc1ccc(Cl)cc1-c1nn(CC(=O)N2CCC(N(C)Cc3cccc(Oc4ccccc4)c3)CC2)cc1NC(=O)c1cnn2cccnc12.

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

The InChIKey is OMECEMCLKGJAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClFN8O4/c1-26(41)52-35-13-12-28(40)21-32(35)37-34(44-39(51)33-22-43-49-17-7-16-42-38(33)49)24-48(45-37)25-36(50)47-18-14-29(15-19-47)46(2)23-27-8-6-11-31(20-27)53-30-9-4-3-5-10-30/h3-13,16-17,20-22,24,26,29H,14-15,18-19,23,25H2,1-2H3,(H,44,51).

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

N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 737.24 g/mol, XLogP of 7.11, 12 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-(1-fluoroethoxy)phenyl]-1-[2-[4-[methyl-[(3-phenoxyphenyl)methyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140931661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).