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

C31H38F4N6O5 — CID 166454831

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(O)(C(F)F)CC1c1cnn2cc([C@@H](NC(=O)OCc3ccccc3)C3CCC(F)(F)CC3)nc2n1
InChIInChI=1S/C31H38F4N6O5/c1-29(2,3)46-28(43)40-14-13-30(44,25(32)33)15-23(40)21-16-36-41-17-22(38-26(41)37-21)24(20-9-11-31(34,35)12-10-20)39-27(42)45-18-19-7-5-4-6-8-19/h4-8,16-17,20,23-25,44H,9-15,18H2,1-3H3,(H,39,42)/t23?,24-,30?/m0/s1
InChIKeyABKWCRKVXDWKQA-YNWJMLEKSA-N
MW650.67 g/mol
LogP5.99
Rot. Bonds7

About 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

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 (PubChem CID 166454831) has the molecular formula C31H38F4N6O5 and a molecular weight of 650.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166454831
Molecular FormulaC31H38F4N6O5
Molecular Weight650.67 g/mol
Exact Mass650.28
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(O)(C(F)F)CC1c1cnn2cc([C@@H](NC(=O)OCc3ccccc3)C3CCC(F)(F)CC3)nc2n1
InChIInChI=1S/C31H38F4N6O5/c1-29(2,3)46-28(43)40-14-13-30(44,25(32)33)15-23(40)21-16-36-41-17-22(38-26(41)37-21)24(20-9-11-31(34,35)12-10-20)39-27(42)45-18-19-7-5-4-6-8-19/h4-8,16-17,20,23-25,44H,9-15,18H2,1-3H3,(H,39,42)/t23?,24-,30?/m0/s1
InChIKeyABKWCRKVXDWKQA-YNWJMLEKSA-N
XLogP5.99
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 166454756
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
N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2S,4R)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 166454808
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
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate
CID 167245846
N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-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]-1-fluorocyclopropane-1-carboxamide
CID 166454767
ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
CID 170550928
(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-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 174237066
benzyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[3,3-difluoro-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 170550912
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(O)(C(F)F)CC1c1cnn2cc([C@@H](NC(=O)OCc3ccccc3)C3CCC(F)(F)CC3)nc2n1.
What is the InChIKey of 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?
The InChIKey is ABKWCRKVXDWKQA-YNWJMLEKSA-N. The full InChI is InChI=1S/C31H38F4N6O5/c1-29(2,3)46-28(43)40-14-13-30(44,25(32)33)15-23(40)21-16-36-41-17-22(38-26(41)37-21)24(20-9-11-31(34,35)12-10-20)39-27(42)45-18-19-7-5-4-6-8-19/h4-8,16-17,20,23-25,44H,9-15,18H2,1-3H3,(H,39,42)/t23?,24-,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 650.67 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166454831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).