3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide

C38H40BrFN6O4 — CID 24875611

IUPAC3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c(Br)c2=O)c1
InChIInChI=1S/C38H40BrFN6O4/c1-22-8-14-29(15-9-22)46-33(19-32(44-46)38(4,5)6)43-37(49)42-20-27-17-28(40)13-12-26(27)21-50-31-16-24(3)45(36(48)34(31)39)30-18-25(35(47)41-7)11-10-23(30)2/h8-19H,20-21H2,1-7H3,(H,41,47)(H2,42,43,49)
InChIKeyQUGRXSHOMHPDLL-UHFFFAOYSA-N
MW743.68 g/mol
LogP7.41
Rot. Bonds9

About 3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide

3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide (PubChem CID 24875611) has the molecular formula C38H40BrFN6O4 and a molecular weight of 743.68 g/mol. Its IUPAC name is 3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
PubChem CID24875611
Molecular FormulaC38H40BrFN6O4
Molecular Weight743.68 g/mol
Exact Mass742.23
IUPAC Name3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c(Br)c2=O)c1
InChIInChI=1S/C38H40BrFN6O4/c1-22-8-14-29(15-9-22)46-33(19-32(44-46)38(4,5)6)43-37(49)42-20-27-17-28(40)13-12-26(27)21-50-31-16-24(3)45(36(48)34(31)39)30-18-25(35(47)41-7)11-10-23(30)2/h8-19H,20-21H2,1-7H3,(H,41,47)(H2,42,43,49)
InChIKeyQUGRXSHOMHPDLL-UHFFFAOYSA-N
XLogP7.41
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.68
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide with MolForge

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Related Compounds

5-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)-N-(4-methoxyphenethyl)-2-methylbenzamide
CID 52946292
5-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)-N-(2-methoxyphenethyl)-2-methylbenzamide
CID 52949942
methyl 3-{4-[(2-{[({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]amino}carbonyl)amino]methyl}-4-fluorobenzyl)oxy]-2-(methylthio)-6-oxopyrimidin-1(6H)-yl}-4-methylbenzoate
CID 24875784
1-[2-({[3-bromo-1-(4-methoxybenzyl)-6-methyl-2-oxo-1,2-dihydropyridin-4-yl]oxy}methyl)benzyl]-3-[3-tert-butyl-1-(3-fluorophenyl)-1H-pyrazol-5-yl]urea
CID 24875973
1-(2-{[(1-benzyl-3-bromo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]methyl}benzyl)-3-[3-tert-butyl-1-(3-fluorophenyl)-1H-pyrazol-5-yl]urea
CID 24876064
1-(2-{[(1-benzyl-3-bromo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]methyl}benzyl)-3-[3-tert-butyl-1-(2,4-difluorophenyl)-1H-pyrazol-5-yl]urea
CID 24876066
1-(2-{[(1-benzyl-5-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)oxy]methyl}benzyl)-3-[3-tert-butyl-1-(3-fluorophenyl)-1H-pyrazol-5-yl]urea
CID 24876241
Methyl 3-{4-[(2-{[({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]amino}carbonyl)amino]methyl}-4-fluorobenzyl)oxy]-3-chloro-6-methyl-2-oxopyridin-1(2H)-yl}-4-methylbenzoate
CID 24876401
Methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
CID 24876402
Methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
CID 24876403
methyl 3-{3-bromo-4-[(2-{[({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]amino}carbonyl)amino]methyl}-4-fluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-4-methylbenzoate
CID 24876404
3-{4-[(2-{[({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]amino)carbonyl)amino]methyl}-4-fluorobenzyl)oxy]-3-chloro-6-methyl-2-oxopyridin-1(2H)-yl}-4-methylbenzoic acid
CID 24876480

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide?
The IUPAC name of 3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide (CID 24875611) is 3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c(Br)c2=O)c1.
What is the InChIKey of 3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide?
The InChIKey is QUGRXSHOMHPDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40BrFN6O4/c1-22-8-14-29(15-9-22)46-33(19-32(44-46)38(4,5)6)43-37(49)42-20-27-17-28(40)13-12-26(27)21-50-31-16-24(3)45(36(48)34(31)39)30-18-25(35(47)41-7)11-10-23(30)2/h8-19H,20-21H2,1-7H3,(H,41,47)(H2,42,43,49).
What are the key properties of 3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide?
3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide has a molecular weight of 743.68 g/mol, XLogP of 7.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 24875611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).