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

C28H27FN8O4 — CID 139301841

IUPACN-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(-n2cnnn2)ccc(OC)c1F
InChIInChI=1S/C28H27FN8O4/c1-40-17-23-22(28(39)30-13-21-24(37-18-31-33-34-37)10-11-25(41-2)27(21)29)16-36(32-23)15-20-8-6-19(7-9-20)14-35-12-4-3-5-26(35)38/h3-12,16,18H,13-15,17H2,1-2H3,(H,30,39)
InChIKeyCQJUCEDANVNSLY-UHFFFAOYSA-N
MW558.57 g/mol
LogP2.34
Rot. Bonds11

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

N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 139301841) has the molecular formula C28H27FN8O4 and a molecular weight of 558.57 g/mol. Its IUPAC name is N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID139301841
Molecular FormulaC28H27FN8O4
Molecular Weight558.57 g/mol
Exact Mass558.21
IUPAC NameN-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(-n2cnnn2)ccc(OC)c1F
InChIInChI=1S/C28H27FN8O4/c1-40-17-23-22(28(39)30-13-21-24(37-18-31-33-34-37)10-11-25(41-2)27(21)29)16-36(32-23)15-20-8-6-19(7-9-20)14-35-12-4-3-5-26(35)38/h3-12,16,18H,13-15,17H2,1-2H3,(H,30,39)
InChIKeyCQJUCEDANVNSLY-UHFFFAOYSA-N
XLogP2.34
TPSA130.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

US10364238, Example 64
CID 121365036
US10364238, Example 53
CID 121365056
US10364238, Example 66
CID 121365096
US10364238, Example 54
CID 121365119
US11180484, Reference Example H
CID 121365143
US11180484, Example 60
CID 132190780
US11180484, Reference Example K
CID 132203422
US11180484, Example 86
CID 139301811
N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 139301849
US11180484, Example 87
CID 139301856
US11180484, Example 83
CID 139301859
N-[(3-Methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carboxamide
CID 16025096

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 139301841) is N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(-n2cnnn2)ccc(OC)c1F.
What is the InChIKey of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is CQJUCEDANVNSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O4/c1-40-17-23-22(28(39)30-13-21-24(37-18-31-33-34-37)10-11-25(41-2)27(21)29)16-36(32-23)15-20-8-6-19(7-9-20)14-35-12-4-3-5-26(35)38/h3-12,16,18H,13-15,17H2,1-2H3,(H,30,39).
What are the key properties of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 558.57 g/mol, XLogP of 2.34, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 139301841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).