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

C28H28F2N4O4 — CID 121365102

IUPACN-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1C(F)F
InChIInChI=1S/C28H28F2N4O4/c1-37-18-25-24(28(36)31-14-21-13-22(38-2)10-11-23(21)27(29)30)17-34(32-25)16-20-8-6-19(7-9-20)15-33-12-4-3-5-26(33)35/h3-13,17,27H,14-16,18H2,1-2H3,(H,31,36)
InChIKeyIBBPTWWPBCQANZ-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.16
Rot. Bonds11

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

N-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365102) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is N-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365102
Molecular FormulaC28H28F2N4O4
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC NameN-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1C(F)F
InChIInChI=1S/C28H28F2N4O4/c1-37-18-25-24(28(36)31-14-21-13-22(38-2)10-11-23(21)27(29)30)17-34(32-25)16-20-8-6-19(7-9-20)15-33-12-4-3-5-26(33)35/h3-13,17,27H,14-16,18H2,1-2H3,(H,31,36)
InChIKeyIBBPTWWPBCQANZ-UHFFFAOYSA-N
XLogP4.16
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365102) is N-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-(difluoromethyl)-5-methoxyphenyl]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)ccc1C(F)F.
What is the InChIKey of N-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is IBBPTWWPBCQANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O4/c1-37-18-25-24(28(36)31-14-21-13-22(38-2)10-11-23(21)27(29)30)17-34(32-25)16-20-8-6-19(7-9-20)15-33-12-4-3-5-26(33)35/h3-13,17,27H,14-16,18H2,1-2H3,(H,31,36).
What are the key properties of N-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 522.55 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).