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

C26H24F2N4O3 — CID 121365078

IUPACN-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C26H24F2N4O3/c1-35-17-24-22(26(34)29-13-20-12-21(27)9-10-23(20)28)16-32(30-24)15-19-7-5-18(6-8-19)14-31-11-3-2-4-25(31)33/h2-12,16H,13-15,17H2,1H3,(H,29,34)
InChIKeyXQLOPLZHIJLNDB-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.50
Rot. Bonds9

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

N-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365078) has the molecular formula C26H24F2N4O3 and a molecular weight of 478.50 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365078
Molecular FormulaC26H24F2N4O3
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC NameN-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C26H24F2N4O3/c1-35-17-24-22(26(34)29-13-20-12-21(27)9-10-23(20)28)16-32(30-24)15-19-7-5-18(6-8-19)14-31-11-3-2-4-25(31)33/h2-12,16H,13-15,17H2,1H3,(H,29,34)
InChIKeyXQLOPLZHIJLNDB-UHFFFAOYSA-N
XLogP3.50
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Sebetralstat
CID 121365142
Feniralstat
CID 139301832
Kallikrein-IN-1
CID 121365006
US10364238, Example 132
CID 121365023
US10364238, Example 64
CID 121365036
US10364238, Example 53
CID 121365056
US10364238, Example 31
CID 121365063
US10364238, Example 66
CID 121365096
US10364238, Example 54
CID 121365119
US10364238, Example 52
CID 121365123
US10364238, Example 129
CID 121365133
US10364238, Example 42
CID 121365159

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365078) is N-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(F)ccc1F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is XQLOPLZHIJLNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c1-35-17-24-22(26(34)29-13-20-12-21(27)9-10-23(20)28)16-32(30-24)15-19-7-5-18(6-8-19)14-31-11-3-2-4-25(31)33/h2-12,16H,13-15,17H2,1H3,(H,29,34).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).