ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate

C31H36F2N4O4 — CID 163289600

IUPACethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc3[nH]c(C(NC(=O)OCc4ccccc4)C(C4CC4)C4CC4)nc3n2)CCC(F)(F)CC1
InChIInChI=1S/C31H36F2N4O4/c1-2-40-28(38)30(14-16-31(32,33)17-15-30)23-13-12-22-26(35-23)37-27(34-22)25(24(20-8-9-20)21-10-11-21)36-29(39)41-18-19-6-4-3-5-7-19/h3-7,12-13,20-21,24-25H,2,8-11,14-18H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyVZWGHENSYBSDTP-UHFFFAOYSA-N
MW566.65 g/mol
LogP6.37
Rot. Bonds10

About ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate

ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate (PubChem CID 163289600) has the molecular formula C31H36F2N4O4 and a molecular weight of 566.65 g/mol. Its IUPAC name is ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate
PubChem CID163289600
Molecular FormulaC31H36F2N4O4
Molecular Weight566.65 g/mol
Exact Mass566.27
IUPAC Nameethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc3[nH]c(C(NC(=O)OCc4ccccc4)C(C4CC4)C4CC4)nc3n2)CCC(F)(F)CC1
InChIInChI=1S/C31H36F2N4O4/c1-2-40-28(38)30(14-16-31(32,33)17-15-30)23-13-12-22-26(35-23)37-27(34-22)25(24(20-8-9-20)21-10-11-21)36-29(39)41-18-19-6-4-3-5-7-19/h3-7,12-13,20-21,24-25H,2,8-11,14-18H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyVZWGHENSYBSDTP-UHFFFAOYSA-N
XLogP6.37
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate with MolForge

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Related Compounds

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-[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
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
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
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
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 130300909
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate
CID 170598932
benzyl N-[(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpropyl]carbamate
CID 42632051

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate (CID 163289600) is ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate is CCOC(=O)C1(c2ccc3[nH]c(C(NC(=O)OCc4ccccc4)C(C4CC4)C4CC4)nc3n2)CCC(F)(F)CC1.
What is the InChIKey of ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is VZWGHENSYBSDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O4/c1-2-40-28(38)30(14-16-31(32,33)17-15-30)23-13-12-22-26(35-23)37-27(34-22)25(24(20-8-9-20)21-10-11-21)36-29(39)41-18-19-6-4-3-5-7-19/h3-7,12-13,20-21,24-25H,2,8-11,14-18H2,1H3,(H,36,39)(H,34,35,37).
What are the key properties of ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate?
ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 566.65 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 163289600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).