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-(trifluoromethyl)pyridine-4-carboxamide

C37H31F3N10O3 — CID 165113732

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-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6ccnc(C(F)(F)F)c6)cnc5C)c4)cnc23)cc1
InChIInChI=1S/C37H31F3N10O3/c1-23-31(15-28(17-42-23)47-36(51)26-12-13-41-33(14-26)37(38,39)40)49-21-27(16-45-49)32-18-43-35-34(44-22-46-50(32)35)48(19-24-4-8-29(52-2)9-5-24)20-25-6-10-30(53-3)11-7-25/h4-18,21-22H,19-20H2,1-3H3,(H,47,51)
InChIKeyZSRPJKHDMCLENC-UHFFFAOYSA-N
MW720.72 g/mol
LogP6.57
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-(trifluoromethyl)pyridine-4-carboxamide

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-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 165113732) has the molecular formula C37H31F3N10O3 and a molecular weight of 720.72 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-(trifluoromethyl)pyridine-4-carboxamide.

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-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID165113732
Molecular FormulaC37H31F3N10O3
Molecular Weight720.72 g/mol
Exact Mass720.25
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-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6ccnc(C(F)(F)F)c6)cnc5C)c4)cnc23)cc1
InChIInChI=1S/C37H31F3N10O3/c1-23-31(15-28(17-42-23)47-36(51)26-12-13-41-33(14-26)37(38,39)40)49-21-27(16-45-49)32-18-43-35-34(44-22-46-50(32)35)48(19-24-4-8-29(52-2)9-5-24)20-25-6-10-30(53-3)11-7-25/h4-18,21-22H,19-20H2,1-3H3,(H,47,51)
InChIKeyZSRPJKHDMCLENC-UHFFFAOYSA-N
XLogP6.57
TPSA137.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.72
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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CID 91299904

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-(trifluoromethyl)pyridine-4-carboxamide?
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-(trifluoromethyl)pyridine-4-carboxamide (CID 165113732) 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-(trifluoromethyl)pyridine-4-carboxamide.
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-(trifluoromethyl)pyridine-4-carboxamide?
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-(trifluoromethyl)pyridine-4-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnn3c(-c4cnn(-c5cc(NC(=O)c6ccnc(C(F)(F)F)c6)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-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is ZSRPJKHDMCLENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N10O3/c1-23-31(15-28(17-42-23)47-36(51)26-12-13-41-33(14-26)37(38,39)40)49-21-27(16-45-49)32-18-43-35-34(44-22-46-50(32)35)48(19-24-4-8-29(52-2)9-5-24)20-25-6-10-30(53-3)11-7-25/h4-18,21-22H,19-20H2,1-3H3,(H,47,51).
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-(trifluoromethyl)pyridine-4-carboxamide?
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-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 720.72 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 12 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-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 165113732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).