benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

C31H27F3N8O3 — CID 123457462

IUPACbenzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESNc1ncnn2c(C3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C31H27F3N8O3/c32-31(33,34)23-12-13-36-24(15-23)39-29(43)21-10-8-20(9-11-21)25-26-27(35)37-18-38-42(26)28(40-25)22-7-4-14-41(16-22)30(44)45-17-19-5-2-1-3-6-19/h1-3,5-6,8-13,15,18,22H,4,7,14,16-17H2,(H2,35,37,38)(H,36,39,43)
InChIKeyLVAZDISDDNNYDC-UHFFFAOYSA-N
MW616.60 g/mol
LogP5.56
Rot. Bonds6

About benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 123457462) has the molecular formula C31H27F3N8O3 and a molecular weight of 616.60 g/mol. Its IUPAC name is benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
PubChem CID123457462
Molecular FormulaC31H27F3N8O3
Molecular Weight616.60 g/mol
Exact Mass616.22
IUPAC Namebenzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESNc1ncnn2c(C3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C31H27F3N8O3/c32-31(33,34)23-12-13-36-24(15-23)39-29(43)21-10-8-20(9-11-21)25-26-27(35)37-18-38-42(26)28(40-25)22-7-4-14-41(16-22)30(44)45-17-19-5-2-1-3-6-19/h1-3,5-6,8-13,15,18,22H,4,7,14,16-17H2,(H2,35,37,38)(H,36,39,43)
InChIKeyLVAZDISDDNNYDC-UHFFFAOYSA-N
XLogP5.56
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.60
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282962
US10774086, Example 25
CID 134551606
4-[8-amino-3-[(1R,3S)-3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137635156
4-[8-amino-3-[(1R,3S)-3-(2-methyltetrazol-5-yl)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137648135
4-[8-amino-3-[(3R)-1-(oxan-4-yl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137649100
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-pyrazol-1-yl-2-pyridinyl)benzamide
CID 162664293
4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76853160
4-[8-amino-3-[(7S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902179
4-[8-amino-3-[(4aS,7R)-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902184
methyl 2-[[4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]pyridine-4-carboxylate
CID 77107455
cyclopropylmethyl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 90246255
N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456664

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 123457462) is benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is Nc1ncnn2c(C3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The InChIKey is LVAZDISDDNNYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O3/c32-31(33,34)23-12-13-36-24(15-23)39-29(43)21-10-8-20(9-11-21)25-26-27(35)37-18-38-42(26)28(40-25)22-7-4-14-41(16-22)30(44)45-17-19-5-2-1-3-6-19/h1-3,5-6,8-13,15,18,22H,4,7,14,16-17H2,(H2,35,37,38)(H,36,39,43).
What are the key properties of benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 616.60 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123457462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).