N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide

C27H25FN6O4 — CID 139301836

IUPACN-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cn2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F
InChIInChI=1S/C27H25FN6O4/c1-37-17-23-22(27(36)31-13-21-19(11-29)7-9-24(38-2)26(21)28)16-34(32-23)15-20-8-6-18(12-30-20)14-33-10-4-3-5-25(33)35/h3-10,12,16H,13-15,17H2,1-2H3,(H,31,36)
InChIKeyVWRXUAIDRNILSA-UHFFFAOYSA-N
MW516.53 g/mol
LogP2.63
Rot. Bonds10

About N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide

N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide (PubChem CID 139301836) has the molecular formula C27H25FN6O4 and a molecular weight of 516.53 g/mol. Its IUPAC name is N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide
PubChem CID139301836
Molecular FormulaC27H25FN6O4
Molecular Weight516.53 g/mol
Exact Mass516.19
IUPAC NameN-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cn2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F
InChIInChI=1S/C27H25FN6O4/c1-37-17-23-22(27(36)31-13-21-19(11-29)7-9-24(38-2)26(21)28)16-34(32-23)15-20-8-6-18(12-30-20)14-33-10-4-3-5-25(33)35/h3-10,12,16H,13-15,17H2,1-2H3,(H,31,36)
InChIKeyVWRXUAIDRNILSA-UHFFFAOYSA-N
XLogP2.63
TPSA124.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

Sebetralstat
CID 121365142
Feniralstat
CID 139301832
Kallikrein-IN-1
CID 121365006
US10364238, Example 64
CID 121365036
US10364238, Example 53
CID 121365056
US10364238, Example 66
CID 121365096
US10364238, Example 54
CID 121365119
US10364238, Example 42
CID 121365159
US11180484, Example 28
CID 139301835
US11180484, Example 8
CID 139301847
US11180484, Example 27
CID 139301864
US11180484, Example 11
CID 139301865

Frequently Asked Questions

What is the IUPAC name of N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide (CID 139301836) is N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cn2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F.
What is the InChIKey of N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide?
The InChIKey is VWRXUAIDRNILSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4/c1-37-17-23-22(27(36)31-13-21-19(11-29)7-9-24(38-2)26(21)28)16-34(32-23)15-20-8-6-18(12-30-20)14-33-10-4-3-5-25(33)35/h3-10,12,16H,13-15,17H2,1-2H3,(H,31,36).
What are the key properties of N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide?
N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[5-[(2-oxo-1-pyridinyl)methyl]-2-pyridinyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 139301836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).