N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C27H26N6O4 — CID 139301847

IUPACN-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ncc1C#N
InChIInChI=1S/C27H26N6O4/c1-36-18-24-23(27(35)30-13-21-11-25(37-2)29-14-22(21)12-28)17-33(31-24)16-20-8-6-19(7-9-20)15-32-10-4-3-5-26(32)34/h3-11,14,17H,13,15-16,18H2,1-2H3,(H,30,35)
InChIKeyAXDZSJQRHYIUDG-UHFFFAOYSA-N
MW498.54 g/mol
LogP2.49
Rot. Bonds10

About N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 139301847) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID139301847
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC NameN-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ncc1C#N
InChIInChI=1S/C27H26N6O4/c1-36-18-24-23(27(35)30-13-21-11-25(37-2)29-14-22(21)12-28)17-33(31-24)16-20-8-6-19(7-9-20)15-32-10-4-3-5-26(32)34/h3-11,14,17H,13,15-16,18H2,1-2H3,(H,30,35)
InChIKeyAXDZSJQRHYIUDG-UHFFFAOYSA-N
XLogP2.49
TPSA124.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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 31
CID 121365063
US10364238, Example 66
CID 121365096
US10364238, Example 42
CID 121365159
US10131664, Example 56
CID 122629343
US11180484, Example 31
CID 139301821
US11180484, Example 28
CID 139301835
US11180484, Example 27
CID 139301864

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 139301847) is N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ncc1C#N.
What is the InChIKey of N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is AXDZSJQRHYIUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-36-18-24-23(27(35)30-13-21-11-25(37-2)29-14-22(21)12-28)17-33(31-24)16-20-8-6-19(7-9-20)15-32-10-4-3-5-26(32)34/h3-11,14,17H,13,15-16,18H2,1-2H3,(H,30,35).
What are the key properties of N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 2.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-methoxy-4-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 139301847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).