N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide

C26H26FN10O4+ — CID 162426958

About N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide

N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide (PubChem CID 162426958) has the molecular formula C26H26FN10O4+ and a molecular weight of 561.56 g/mol. Its IUPAC name is N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide
• PubChem CID: 162426958
• Molecular Formula: C26H26FN10O4+
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.21
• IUPAC Name: N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide
• SMILES: COCc1nn(Cc2cnc(Cn3ccccc3=O)nc2)cc1C(=O)NCc1c(-[n+]2cnn[nH]2)ccc(OC)c1F
• InChI: InChI=1S/C26H25FN10O4/c1-40-15-20-19(26(39)30-11-18-21(37-16-31-33-34-37)6-7-22(41-2)25(18)27)13-36(32-20)12-17-9-28-23(29-10-17)14-35-8-4-3-5-24(35)38/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,30,39)/p+1
• InChIKey: WHZDCMLRAYOXDF-UHFFFAOYSA-O
• XLogP: 0.55
• TPSA: 158.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide (CID 162426958) is N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2cnc(Cn3ccccc3=O)nc2)cc1C(=O)NCc1c(-[n+]2cnn[nH]2)ccc(OC)c1F.

What is the InChIKey of N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide?

The InChIKey is WHZDCMLRAYOXDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25FN10O4/c1-40-15-20-19(26(39)30-11-18-21(37-16-31-33-34-37)6-7-22(41-2)25(18)27)13-36(32-20)12-17-9-28-23(29-10-17)14-35-8-4-3-5-24(35)38/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,30,39)/p+1.

What are the key properties of N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide?

N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 561.56 g/mol, XLogP of 0.55, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-3-methoxy-6-(2H-tetrazol-1-ium-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[2-[(2-oxo-1-pyridinyl)methyl]pyrimidin-5-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162426958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).