N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide

C39H35FN8O4 — CID 165113788

IUPACN-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6cccc(OC)c6)c(F)cc5C)c4)cnc23)cc1
InChIInChI=1S/C39H35FN8O4/c1-25-16-33(40)34(45-39(49)28-6-5-7-32(17-28)52-4)18-35(25)47-23-29(19-43-47)36-20-41-38-37(42-24-44-48(36)38)46(21-26-8-12-30(50-2)13-9-26)22-27-10-14-31(51-3)15-11-27/h5-20,23-24H,21-22H2,1-4H3,(H,45,49)
InChIKeyQETSWMWNBQHHBI-UHFFFAOYSA-N
MW698.76 g/mol
LogP6.91
Rot. Bonds12

About N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide

N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide (PubChem CID 165113788) has the molecular formula C39H35FN8O4 and a molecular weight of 698.76 g/mol. Its IUPAC name is N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide
PubChem CID165113788
Molecular FormulaC39H35FN8O4
Molecular Weight698.76 g/mol
Exact Mass698.28
IUPAC NameN-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6cccc(OC)c6)c(F)cc5C)c4)cnc23)cc1
InChIInChI=1S/C39H35FN8O4/c1-25-16-33(40)34(45-39(49)28-6-5-7-32(17-28)52-4)18-35(25)47-23-29(19-43-47)36-20-41-38-37(42-24-44-48(36)38)46(21-26-8-12-30(50-2)13-9-26)22-27-10-14-31(51-3)15-11-27/h5-20,23-24H,21-22H2,1-4H3,(H,45,49)
InChIKeyQETSWMWNBQHHBI-UHFFFAOYSA-N
XLogP6.91
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.76
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide (CID 165113788) is N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6cccc(OC)c6)c(F)cc5C)c4)cnc23)cc1.
What is the InChIKey of N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide?
The InChIKey is QETSWMWNBQHHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN8O4/c1-25-16-33(40)34(45-39(49)28-6-5-7-32(17-28)52-4)18-35(25)47-23-29(19-43-47)36-20-41-38-37(42-24-44-48(36)38)46(21-26-8-12-30(50-2)13-9-26)22-27-10-14-31(51-3)15-11-27/h5-20,23-24H,21-22H2,1-4H3,(H,45,49).
What are the key properties of N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide?
N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide has a molecular weight of 698.76 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-2-fluoro-4-methylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 165113788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).