N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H23F4N5O2 — CID 121365002

IUPACN-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(F)c(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c1
InChIInChI=1S/C25H23F4N5O2/c1-16-10-31-33(12-16)13-17-3-5-18(6-4-17)14-34-15-21(23(32-34)25(27,28)29)24(35)30-11-19-9-20(36-2)7-8-22(19)26/h3-10,12,15H,11,13-14H2,1-2H3,(H,30,35)
InChIKeyHQJUOFQTROTCAB-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.58
Rot. Bonds8

About N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121365002) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID121365002
Molecular FormulaC25H23F4N5O2
Molecular Weight501.48 g/mol
Exact Mass501.18
IUPAC NameN-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(F)c(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c1
InChIInChI=1S/C25H23F4N5O2/c1-16-10-31-33(12-16)13-17-3-5-18(6-4-17)14-34-15-21(23(32-34)25(27,28)29)24(35)30-11-19-9-20(36-2)7-8-22(19)26/h3-10,12,15H,11,13-14H2,1-2H3,(H,30,35)
InChIKeyHQJUOFQTROTCAB-UHFFFAOYSA-N
XLogP4.58
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Kallikrein-IN-1
CID 121365006
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
1-Benzyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884917
US10364238, Example 64
CID 121365036
US10364238, Example 53
CID 121365056
US10364238, Example 66
CID 121365096
US10364238, Example 54
CID 121365119
US10364238, Example 52
CID 121365123
US10364238, Example 129
CID 121365133
US11001578, Example 99
CID 121365144
US10364238, Example 59
CID 121365158
US11180484, Example 31
CID 139301821

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121365002) is N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(F)c(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HQJUOFQTROTCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c1-16-10-31-33(12-16)13-17-3-5-18(6-4-17)14-34-15-21(23(32-34)25(27,28)29)24(35)30-11-19-9-20(36-2)7-8-22(19)26/h3-10,12,15H,11,13-14H2,1-2H3,(H,30,35).
What are the key properties of N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 501.48 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-5-methoxyphenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121365002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).