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

C31H34F5N5O3 — CID 163289596

IUPACbenzyl 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
SMILESO=C(NC(c1nc2nc(C3(C(=O)NCC(F)(F)F)CCC(F)(F)CC3)ccc2[nH]1)C(C1CC1)C1CC1)OCc1ccccc1
InChIInChI=1S/C31H34F5N5O3/c32-30(33)14-12-29(13-15-30,27(42)37-17-31(34,35)36)22-11-10-21-25(39-22)41-26(38-21)24(23(19-6-7-19)20-8-9-20)40-28(43)44-16-18-4-2-1-3-5-18/h1-5,10-11,19-20,23-24H,6-9,12-17H2,(H,37,42)(H,40,43)(H,38,39,41)
InChIKeyHISSPZCNHKYQKU-UHFFFAOYSA-N
MW619.64 g/mol
LogP6.49
Rot. Bonds10

About 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

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 (PubChem CID 163289596) has the molecular formula C31H34F5N5O3 and a molecular weight of 619.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID163289596
Molecular FormulaC31H34F5N5O3
Molecular Weight619.64 g/mol
Exact Mass619.26
IUPAC Namebenzyl 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
SMILESO=C(NC(c1nc2nc(C3(C(=O)NCC(F)(F)F)CCC(F)(F)CC3)ccc2[nH]1)C(C1CC1)C1CC1)OCc1ccccc1
InChIInChI=1S/C31H34F5N5O3/c32-30(33)14-12-29(13-15-30,27(42)37-17-31(34,35)36)22-11-10-21-25(39-22)41-26(38-21)24(23(19-6-7-19)20-8-9-20)40-28(43)44-16-18-4-2-1-3-5-18/h1-5,10-11,19-20,23-24H,6-9,12-17H2,(H,37,42)(H,40,43)(H,38,39,41)
InChIKeyHISSPZCNHKYQKU-UHFFFAOYSA-N
XLogP6.49
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate
CID 163289600
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
benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate
CID 177368633
benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 175384745
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
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
3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 175384617
benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate
CID 170598932
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC(c1nc2nc(C3(C(=O)NCC(F)(F)F)CCC(F)(F)CC3)ccc2[nH]1)C(C1CC1)C1CC1)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is HISSPZCNHKYQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N5O3/c32-30(33)14-12-29(13-15-30,27(42)37-17-31(34,35)36)22-11-10-21-25(39-22)41-26(38-21)24(23(19-6-7-19)20-8-9-20)40-28(43)44-16-18-4-2-1-3-5-18/h1-5,10-11,19-20,23-24H,6-9,12-17H2,(H,37,42)(H,40,43)(H,38,39,41).
What are the key properties of 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?
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 has a molecular weight of 619.64 g/mol, XLogP of 6.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163289596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).