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

C33H36F3N5O3 — CID 163289643

IUPACbenzyl 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
SMILESO=C(NC(c1nc2nc(C3CC(F)(F)CCN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C(C1CC1)C1CC1)OCc1ccccc1
InChIInChI=1S/C33H36F3N5O3/c34-32-16-31(17-32,18-32)29(42)41-13-12-33(35,36)14-24(41)22-10-11-23-27(37-22)40-28(38-23)26(25(20-6-7-20)21-8-9-21)39-30(43)44-15-19-4-2-1-3-5-19/h1-5,10-11,20-21,24-26H,6-9,12-18H2,(H,39,43)(H,37,38,40)
InChIKeyUFKNTGXNCDHNEP-UHFFFAOYSA-N
MW607.68 g/mol
LogP6.55
Rot. Bonds9

About 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

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 (PubChem CID 163289643) has the molecular formula C33H36F3N5O3 and a molecular weight of 607.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID163289643
Molecular FormulaC33H36F3N5O3
Molecular Weight607.68 g/mol
Exact Mass607.28
IUPAC Namebenzyl 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
SMILESO=C(NC(c1nc2nc(C3CC(F)(F)CCN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C(C1CC1)C1CC1)OCc1ccccc1
InChIInChI=1S/C33H36F3N5O3/c34-32-16-31(17-32,18-32)29(42)41-13-12-33(35,36)14-24(41)22-10-11-23-27(37-22)40-28(38-23)26(25(20-6-7-20)21-8-9-21)39-30(43)44-15-19-4-2-1-3-5-19/h1-5,10-11,20-21,24-26H,6-9,12-18H2,(H,39,43)(H,37,38,40)
InChIKeyUFKNTGXNCDHNEP-UHFFFAOYSA-N
XLogP6.55
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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-[(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
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
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-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
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
benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate
CID 170598554
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC(c1nc2nc(C3CC(F)(F)CCN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C(C1CC1)C1CC1)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is UFKNTGXNCDHNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O3/c34-32-16-31(17-32,18-32)29(42)41-13-12-33(35,36)14-24(41)22-10-11-23-27(37-22)40-28(38-23)26(25(20-6-7-20)21-8-9-21)39-30(43)44-15-19-4-2-1-3-5-19/h1-5,10-11,20-21,24-26H,6-9,12-18H2,(H,39,43)(H,37,38,40).
What are the key properties of 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?
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 has a molecular weight of 607.68 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 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-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]ethyl]carbamate is sourced from PubChem (CID 163289643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).