2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide

C42H48FN9O3 — CID 123937242

IUPAC2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide
SMILESCNCCN(C)Cc1nn(-c2ccc(F)c(Oc3ccc(-c4cn[nH]c4CN(C)CCNC)cc3)c2)cc1-c1ccc(Oc2ccccc2C(=O)NC)cc1
InChIInChI=1S/C42H48FN9O3/c1-44-20-22-50(4)27-38-35(25-47-48-38)29-10-15-33(16-11-29)55-41-24-31(14-19-37(41)43)52-26-36(39(49-52)28-51(5)23-21-45-2)30-12-17-32(18-13-30)54-40-9-7-6-8-34(40)42(53)46-3/h6-19,24-26,44-45H,20-23,27-28H2,1-5H3,(H,46,53)(H,47,48)
InChIKeyUCRUIQZJYACTDI-UHFFFAOYSA-N
MW745.90 g/mol
LogP6.32
Rot. Bonds18

About 2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide

2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide (PubChem CID 123937242) has the molecular formula C42H48FN9O3 and a molecular weight of 745.90 g/mol. Its IUPAC name is 2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide
PubChem CID123937242
Molecular FormulaC42H48FN9O3
Molecular Weight745.90 g/mol
Exact Mass745.39
IUPAC Name2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide
SMILESCNCCN(C)Cc1nn(-c2ccc(F)c(Oc3ccc(-c4cn[nH]c4CN(C)CCNC)cc3)c2)cc1-c1ccc(Oc2ccccc2C(=O)NC)cc1
InChIInChI=1S/C42H48FN9O3/c1-44-20-22-50(4)27-38-35(25-47-48-38)29-10-15-33(16-11-29)55-41-24-31(14-19-37(41)43)52-26-36(39(49-52)28-51(5)23-21-45-2)30-12-17-32(18-13-30)54-40-9-7-6-8-34(40)42(53)46-3/h6-19,24-26,44-45H,20-23,27-28H2,1-5H3,(H,46,53)(H,47,48)
InChIKeyUCRUIQZJYACTDI-UHFFFAOYSA-N
XLogP6.32
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.90
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluorophenyl)methoxy]-5-(1H-pyrazol-4-yl)-N-pyridin-3-ylbenzamide
CID 67108013
N-methyl-2-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]benzamide
CID 117673406
BRD4 Inhibitor-33
CID 89657434
US20240208940, Example 14
CID 172055896
US20240208940, Example 17
CID 172055899
2-(4-fluorophenyl)-4-[4-[4-[2-(4-fluorophenyl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-4-yl]phenoxy]phenyl]-6H-pyrazolo[3,4-d]pyridazin-7-one
CID 139233227
N-[3-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzamide
CID 58916966
3-methyl-N-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 59004331
2-{[(3,4-Difluorophenyl)methyl]oxy}-5-(1H-pyrazol-5-yl)-N-3-pyridinylbenzamide
CID 68108040
N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-methoxybenzamide
CID 68791074
2-[(4-fluoro-3-methylphenyl)methoxy]-5-(1H-pyrazol-5-yl)-N-pyridin-3-ylbenzamide
CID 123416599
N'-[[1-[5-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-2-fluorophenyl]-3-(3-fluoro-4-phenoxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 131966237

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide?
The IUPAC name of 2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide (CID 123937242) is 2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide.
What is the SMILES notation for 2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide?
The canonical SMILES for 2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide is CNCCN(C)Cc1nn(-c2ccc(F)c(Oc3ccc(-c4cn[nH]c4CN(C)CCNC)cc3)c2)cc1-c1ccc(Oc2ccccc2C(=O)NC)cc1.
What is the InChIKey of 2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide?
The InChIKey is UCRUIQZJYACTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48FN9O3/c1-44-20-22-50(4)27-38-35(25-47-48-38)29-10-15-33(16-11-29)55-41-24-31(14-19-37(41)43)52-26-36(39(49-52)28-51(5)23-21-45-2)30-12-17-32(18-13-30)54-40-9-7-6-8-34(40)42(53)46-3/h6-19,24-26,44-45H,20-23,27-28H2,1-5H3,(H,46,53)(H,47,48).
What are the key properties of 2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide?
2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide has a molecular weight of 745.90 g/mol, XLogP of 6.32, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-fluoro-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-4-yl]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 123937242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).