N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C28H29FN4O5 — CID 121365119

IUPACN-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(OC)ccc(OC)c1F
InChIInChI=1S/C28H29FN4O5/c1-36-18-23-22(28(35)30-14-21-24(37-2)11-12-25(38-3)27(21)29)17-33(31-23)16-20-9-7-19(8-10-20)15-32-13-5-4-6-26(32)34/h4-13,17H,14-16,18H2,1-3H3,(H,30,35)
InChIKeyTVHOOPXMFWZGQK-UHFFFAOYSA-N
MW520.56 g/mol
LogP3.37
Rot. Bonds11

About N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365119) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365119
Molecular FormulaC28H29FN4O5
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC NameN-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(OC)ccc(OC)c1F
InChIInChI=1S/C28H29FN4O5/c1-36-18-23-22(28(35)30-14-21-24(37-2)11-12-25(38-3)27(21)29)17-33(31-23)16-20-9-7-19(8-10-20)15-32-13-5-4-6-26(32)34/h4-13,17H,14-16,18H2,1-3H3,(H,30,35)
InChIKeyTVHOOPXMFWZGQK-UHFFFAOYSA-N
XLogP3.37
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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 66
CID 121365096
US10364238, Example 52
CID 121365123
US10364238, Example 129
CID 121365133
US11001578, Example 99
CID 121365144
US10364238, Example 59
CID 121365158
US10364238, Example 42
CID 121365159

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365119) is N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(OC)ccc(OC)c1F.
What is the InChIKey of N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is TVHOOPXMFWZGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5/c1-36-18-23-22(28(35)30-14-21-24(37-2)11-12-25(38-3)27(21)29)17-33(31-23)16-20-9-7-19(8-10-20)15-32-13-5-4-6-26(32)34/h4-13,17H,14-16,18H2,1-3H3,(H,30,35).
What are the key properties of N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).