benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate

C33H36F4N6O4 — CID 166454810

IUPACbenzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate
SMILESO=C(N[C@H](c1cn2ncc(C3CC(O)(C(F)(F)F)CCN3C(=O)C34CC(F)(C3)C4)nc2n1)C(C1CC1)C1CC1)OCc1ccccc1
InChIInChI=1S/C33H36F4N6O4/c34-31-16-30(17-31,18-31)27(44)42-11-10-32(46,33(35,36)37)12-24(42)22-13-38-43-14-23(40-28(43)39-22)26(25(20-6-7-20)21-8-9-21)41-29(45)47-15-19-4-2-1-3-5-19/h1-5,13-14,20-21,24-26,46H,6-12,15-18H2,(H,41,45)/t24?,26-,30?,31?,32?/m1/s1
InChIKeyZITAPWWGTYJSNP-XENQRUCOSA-N
MW656.68 g/mol
LogP5.38
Rot. Bonds9

About benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate

benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate (PubChem CID 166454810) has the molecular formula C33H36F4N6O4 and a molecular weight of 656.68 g/mol. Its IUPAC name is benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate
PubChem CID166454810
Molecular FormulaC33H36F4N6O4
Molecular Weight656.68 g/mol
Exact Mass656.27
IUPAC Namebenzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate
SMILESO=C(N[C@H](c1cn2ncc(C3CC(O)(C(F)(F)F)CCN3C(=O)C34CC(F)(C3)C4)nc2n1)C(C1CC1)C1CC1)OCc1ccccc1
InChIInChI=1S/C33H36F4N6O4/c34-31-16-30(17-31,18-31)27(44)42-11-10-32(46,33(35,36)37)12-24(42)22-13-38-43-14-23(40-28(43)39-22)26(25(20-6-7-20)21-8-9-21)41-29(45)47-15-19-4-2-1-3-5-19/h1-5,13-14,20-21,24-26,46H,6-12,15-18H2,(H,41,45)/t24?,26-,30?,31?,32?/m1/s1
InChIKeyZITAPWWGTYJSNP-XENQRUCOSA-N
XLogP5.38
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.68
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate with MolForge

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Related Compounds

N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166454807
benzyl N-[2,2-dicyclopropyl-1-[5-[4,4-difluoro-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamate
CID 163289643
tert-butyl 2-[6-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b][1,2,4]triazin-3-yl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate
CID 166454831
methyl (5R)-3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylate
CID 170598640
tert-butyl (2S,4R)-2-[6-[[(2S)-3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate
CID 170532709
benzyl N-[(1S)-2,2-dicyclopropyl-1-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]carbamate
CID 170598553
methyl 3-[[2-[(1S)-2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-hydroxy-2-oxopiperidine-3-carboxylate
CID 170339640
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-[2,2-dicyclopropyl-1-[5-[4,4-difluoro-1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamate
CID 163289596
benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-sulfanylidene-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 170550904
(5S)-3-[[2-[(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid
CID 170340428
benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate
CID 170598932

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate (CID 166454810) is benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate is O=C(N[C@H](c1cn2ncc(C3CC(O)(C(F)(F)F)CCN3C(=O)C34CC(F)(C3)C4)nc2n1)C(C1CC1)C1CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate?
The InChIKey is ZITAPWWGTYJSNP-XENQRUCOSA-N. The full InChI is InChI=1S/C33H36F4N6O4/c34-31-16-30(17-31,18-31)27(44)42-11-10-32(46,33(35,36)37)12-24(42)22-13-38-43-14-23(40-28(43)39-22)26(25(20-6-7-20)21-8-9-21)41-29(45)47-15-19-4-2-1-3-5-19/h1-5,13-14,20-21,24-26,46H,6-12,15-18H2,(H,41,45)/t24?,26-,30?,31?,32?/m1/s1.
What are the key properties of benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate?
benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate has a molecular weight of 656.68 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2,2-dicyclopropyl-1-[3-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-hydroxy-4-(trifluoromethyl)piperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]carbamate is sourced from PubChem (CID 166454810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).