N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide

C38H31F4N9O3 — CID 165113730

IUPACN-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6cc(C(F)(F)F)ccc6F)cnc5C)c4)cnc23)cc1
InChIInChI=1S/C38H31F4N9O3/c1-23-33(15-28(17-43-23)48-37(52)31-14-27(38(40,41)42)8-13-32(31)39)50-21-26(16-46-50)34-18-44-36-35(45-22-47-51(34)36)49(19-24-4-9-29(53-2)10-5-24)20-25-6-11-30(54-3)12-7-25/h4-18,21-22H,19-20H2,1-3H3,(H,48,52)
InChIKeyLOAKOJOXMBVJJI-UHFFFAOYSA-N
MW737.72 g/mol
LogP7.31
Rot. Bonds11

About N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 165113730) has the molecular formula C38H31F4N9O3 and a molecular weight of 737.72 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]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide.

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]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID165113730
Molecular FormulaC38H31F4N9O3
Molecular Weight737.72 g/mol
Exact Mass737.25
IUPAC NameN-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6cc(C(F)(F)F)ccc6F)cnc5C)c4)cnc23)cc1
InChIInChI=1S/C38H31F4N9O3/c1-23-33(15-28(17-43-23)48-37(52)31-14-27(38(40,41)42)8-13-32(31)39)50-21-26(16-46-50)34-18-44-36-35(45-22-47-51(34)36)49(19-24-4-9-29(53-2)10-5-24)20-25-6-11-30(54-3)12-7-25/h4-18,21-22H,19-20H2,1-3H3,(H,48,52)
InChIKeyLOAKOJOXMBVJJI-UHFFFAOYSA-N
XLogP7.31
TPSA124.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.72
LogP ≤ 57.31
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]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide?
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]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 165113730) is N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide.
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]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide?
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]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6cc(C(F)(F)F)ccc6F)cnc5C)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]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is LOAKOJOXMBVJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F4N9O3/c1-23-33(15-28(17-43-23)48-37(52)31-14-27(38(40,41)42)8-13-32(31)39)50-21-26(16-46-50)34-18-44-36-35(45-22-47-51(34)36)49(19-24-4-9-29(53-2)10-5-24)20-25-6-11-30(54-3)12-7-25/h4-18,21-22H,19-20H2,1-3H3,(H,48,52).
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]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[5-[4-[4-[bis[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 737.72 g/mol, XLogP of 7.31, 11 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]-6-methyl-3-pyridinyl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 165113730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).