N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C24H23F4N9O2 — CID 139301859

About N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 139301859) has the molecular formula C24H23F4N9O2 and a molecular weight of 545.50 g/mol. Its IUPAC name is N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 139301859
• Molecular Formula: C24H23F4N9O2
• Molecular Weight: 545.50 g/mol
• Exact Mass: 545.19
• IUPAC Name: N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: COc1ccc(-n2cnnn2)c(CNC(=O)c2cn(Cc3ccc(N4CCCC4)nc3)nc2C(F)(F)F)c1F
• InChI: InChI=1S/C24H23F4N9O2/c1-39-19-6-5-18(37-14-31-33-34-37)16(21(19)25)11-30-23(38)17-13-36(32-22(17)24(26,27)28)12-15-4-7-20(29-10-15)35-8-2-3-9-35/h4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H,30,38)
• InChIKey: SHZUCTHKVWMOJI-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 115.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 139301859) is N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2cnnn2)c(CNC(=O)c2cn(Cc3ccc(N4CCCC4)nc3)nc2C(F)(F)F)c1F.

What is the InChIKey of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is SHZUCTHKVWMOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N9O2/c1-39-19-6-5-18(37-14-31-33-34-37)16(21(19)25)11-30-23(38)17-13-36(32-22(17)24(26,27)28)12-15-4-7-20(29-10-15)35-8-2-3-9-35/h4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H,30,38).

What are the key properties of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 545.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 139301859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).