N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C27H25F3N4O4 — CID 121365051

IUPACN-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(OC(F)F)c1F
InChIInChI=1S/C27H25F3N4O4/c1-37-17-22-21(26(36)31-13-20-5-4-6-23(25(20)28)38-27(29)30)16-34(32-22)15-19-10-8-18(9-11-19)14-33-12-3-2-7-24(33)35/h2-12,16,27H,13-15,17H2,1H3,(H,31,36)
InChIKeyCMNOMOOEIDZWNA-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.96
Rot. Bonds11

About N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365051) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365051
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC NameN-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(OC(F)F)c1F
InChIInChI=1S/C27H25F3N4O4/c1-37-17-22-21(26(36)31-13-20-5-4-6-23(25(20)28)38-27(29)30)16-34(32-22)15-19-10-8-18(9-11-19)14-33-12-3-2-7-24(33)35/h2-12,16,27H,13-15,17H2,1H3,(H,31,36)
InChIKeyCMNOMOOEIDZWNA-UHFFFAOYSA-N
XLogP3.96
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365051) is N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(OC(F)F)c1F.
What is the InChIKey of N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is CMNOMOOEIDZWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c1-37-17-22-21(26(36)31-13-20-5-4-6-23(25(20)28)38-27(29)30)16-34(32-22)15-19-10-8-18(9-11-19)14-33-12-3-2-7-24(33)35/h2-12,16,27H,13-15,17H2,1H3,(H,31,36).
What are the key properties of N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)-2-fluorophenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).