tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate

C32H33F4N5O5 — CID 172579246

IUPACtert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
SMILESCCn1cc(-c2cc(Cn3ccn(C)/c3=N\C(=O)OC(C)(C)C)cc3c2OCC(Cc2ccc(F)c(O)c2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C32H33F4N5O5/c1-6-41-16-23(28(38-41)32(34,35)36)21-12-19(15-40-10-9-39(5)29(40)37-30(44)46-31(2,3)4)13-22-26(43)20(17-45-27(21)22)11-18-7-8-24(33)25(42)14-18/h7-10,12-14,16,20,42H,6,11,15,17H2,1-5H3/b37-29+
InChIKeyZEQBVKMZSYMOPK-SMTCOIIISA-N
MW643.64 g/mol
LogP5.89
Rot. Bonds6

About tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate

tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate (PubChem CID 172579246) has the molecular formula C32H33F4N5O5 and a molecular weight of 643.64 g/mol. Its IUPAC name is tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
PubChem CID172579246
Molecular FormulaC32H33F4N5O5
Molecular Weight643.64 g/mol
Exact Mass643.24
IUPAC Nametert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
SMILESCCn1cc(-c2cc(Cn3ccn(C)/c3=N\C(=O)OC(C)(C)C)cc3c2OCC(Cc2ccc(F)c(O)c2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C32H33F4N5O5/c1-6-41-16-23(28(38-41)32(34,35)36)21-12-19(15-40-10-9-39(5)29(40)37-30(44)46-31(2,3)4)13-22-26(43)20(17-45-27(21)22)11-18-7-8-24(33)25(42)14-18/h7-10,12-14,16,20,42H,6,11,15,17H2,1-5H3/b37-29+
InChIKeyZEQBVKMZSYMOPK-SMTCOIIISA-N
XLogP5.89
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.64
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[[4-fluoro-3-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
CID 172579252
(3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one
CID 168890909
(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one
CID 168890845
tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
CID 172579256
tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 168890926
methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate
CID 168890855
butyl N-[1-[6-[(E)-[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxochromen-3-ylidene]methyl]-3-fluoro-2-pyridinyl]azetidin-3-yl]carbamate
CID 168891005
methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate
CID 168890850
4-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382361
tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 168890986
methyl 9-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-4-[(4S)-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-carboxylate
CID 164835499
[1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
CID 146456493

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate (CID 172579246) is tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate is CCn1cc(-c2cc(Cn3ccn(C)/c3=N\C(=O)OC(C)(C)C)cc3c2OCC(Cc2ccc(F)c(O)c2)C3=O)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?
The InChIKey is ZEQBVKMZSYMOPK-SMTCOIIISA-N. The full InChI is InChI=1S/C32H33F4N5O5/c1-6-41-16-23(28(38-41)32(34,35)36)21-12-19(15-40-10-9-39(5)29(40)37-30(44)46-31(2,3)4)13-22-26(43)20(17-45-27(21)22)11-18-7-8-24(33)25(42)14-18/h7-10,12-14,16,20,42H,6,11,15,17H2,1-5H3/b37-29+.
What are the key properties of tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?
tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate has a molecular weight of 643.64 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate is sourced from PubChem (CID 172579246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).