tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate

C28H34F2N4O5 — CID 174364458

IUPACtert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate
SMILESC/C=C\C(=C/c1ncc(-c2cc(OC)c(C(=O)NC3CC3)c(OC(F)F)c2)[nH]1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H34F2N4O5/c1-6-7-16(18-14-34(15-18)27(36)39-28(2,3)4)12-23-31-13-20(33-23)17-10-21(37-5)24(22(11-17)38-26(29)30)25(35)32-19-8-9-19/h6-7,10-13,18-19,26H,8-9,14-15H2,1-5H3,(H,31,33)(H,32,35)/b7-6-,16-12+
InChIKeyRAGCICMNBZJEHJ-SFBITKJJSA-N
MW544.60 g/mol
LogP5.41
Rot. Bonds9

About tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate

tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate (PubChem CID 174364458) has the molecular formula C28H34F2N4O5 and a molecular weight of 544.60 g/mol. Its IUPAC name is tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate
PubChem CID174364458
Molecular FormulaC28H34F2N4O5
Molecular Weight544.60 g/mol
Exact Mass544.25
IUPAC Nametert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate
SMILESC/C=C\C(=C/c1ncc(-c2cc(OC)c(C(=O)NC3CC3)c(OC(F)F)c2)[nH]1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H34F2N4O5/c1-6-7-16(18-14-34(15-18)27(36)39-28(2,3)4)12-23-31-13-20(33-23)17-10-21(37-5)24(22(11-17)38-26(29)30)25(35)32-19-8-9-19/h6-7,10-13,18-19,26H,8-9,14-15H2,1-5H3,(H,31,33)(H,32,35)/b7-6-,16-12+
InChIKeyRAGCICMNBZJEHJ-SFBITKJJSA-N
XLogP5.41
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(1Z,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]piperidine-1-carboxylate
CID 155727696
N-cyclopropyl-2-(difluoromethoxy)-6-methyl-4-[2-[(1Z,3Z)-2-(1-methylpiperidin-4-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]benzamide
CID 174364502
N-butyl-4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxybenzamide
CID 155349842
4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-N-(3-hydroxyhexyl)-6-methoxybenzamide
CID 155349704
4-[2-[(1E,3Z)-2-(2-cyanopropan-2-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-2-(difluoromethoxy)-6-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 155349843
4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide
CID 155349873
tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate
CID 146273335
tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
CID 146273336
4-bromo-N-cyclopropyl-2-(difluoromethoxy)-6-methoxybenzamide
CID 146275174
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[7-(2-methyl-3-oxobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 166009657
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)benzamide
CID 146275227
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(7-methoxyimidazo[1,2-b]pyridazin-3-yl)benzamide;fluoromethane
CID 155727755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate (CID 174364458) is tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate is C/C=C\C(=C/c1ncc(-c2cc(OC)c(C(=O)NC3CC3)c(OC(F)F)c2)[nH]1)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate?
The InChIKey is RAGCICMNBZJEHJ-SFBITKJJSA-N. The full InChI is InChI=1S/C28H34F2N4O5/c1-6-7-16(18-14-34(15-18)27(36)39-28(2,3)4)12-23-31-13-20(33-23)17-10-21(37-5)24(22(11-17)38-26(29)30)25(35)32-19-8-9-19/h6-7,10-13,18-19,26H,8-9,14-15H2,1-5H3,(H,31,33)(H,32,35)/b7-6-,16-12+.
What are the key properties of tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1E,3Z)-1-[5-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]-1H-imidazol-2-yl]penta-1,3-dien-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 174364458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).