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

C38H40F2N8O2 — CID 131966237

IUPACN'-[[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
SMILESCN(CCN)Cc1cn(-c2cc(Oc3ccc(-c4[nH]ncc4CN(C)CCN)cc3)ccc2F)nc1-c1ccc(Oc2ccccc2)c(F)c1
InChIInChI=1S/C38H40F2N8O2/c1-46(18-16-41)23-28-22-43-44-37(28)26-8-11-31(12-9-26)49-32-13-14-33(39)35(21-32)48-25-29(24-47(2)19-17-42)38(45-48)27-10-15-36(34(40)20-27)50-30-6-4-3-5-7-30/h3-15,20-22,25H,16-19,23-24,41-42H2,1-2H3,(H,43,44)
InChIKeyDUKWAYNQJBNTPW-UHFFFAOYSA-N
MW678.79 g/mol
LogP6.57
Rot. Bonds15

About 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

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 (PubChem CID 131966237) has the molecular formula C38H40F2N8O2 and a molecular weight of 678.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[[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
PubChem CID131966237
Molecular FormulaC38H40F2N8O2
Molecular Weight678.79 g/mol
Exact Mass678.32
IUPAC NameN'-[[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
SMILESCN(CCN)Cc1cn(-c2cc(Oc3ccc(-c4[nH]ncc4CN(C)CCN)cc3)ccc2F)nc1-c1ccc(Oc2ccccc2)c(F)c1
InChIInChI=1S/C38H40F2N8O2/c1-46(18-16-41)23-28-22-43-44-37(28)26-8-11-31(12-9-26)49-32-13-14-33(39)35(21-32)48-25-29(24-47(2)19-17-42)38(45-48)27-10-15-36(34(40)20-27)50-30-6-4-3-5-7-30/h3-15,20-22,25H,16-19,23-24,41-42H2,1-2H3,(H,43,44)
InChIKeyDUKWAYNQJBNTPW-UHFFFAOYSA-N
XLogP6.57
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN)Cc1cn(-c2cc(Oc3ccc(-c4[nH]ncc4CN(C)CCN)cc3)ccc2F)nc1-c1ccc(Oc2ccccc2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is DUKWAYNQJBNTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N8O2/c1-46(18-16-41)23-28-22-43-44-37(28)26-8-11-31(12-9-26)49-32-13-14-33(39)35(21-32)48-25-29(24-47(2)19-17-42)38(45-48)27-10-15-36(34(40)20-27)50-30-6-4-3-5-7-30/h3-15,20-22,25H,16-19,23-24,41-42H2,1-2H3,(H,43,44).
What are the key properties of 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?
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 has a molecular weight of 678.79 g/mol, XLogP of 6.57, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131966237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).