methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C38H43F3N8O5 — CID 77303007

IUPACmethyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCNCC5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H43F3N8O5/c1-22(2)33(47-37(52)53-4)36(51)49-16-5-6-30(49)34-44-21-29(46-34)25-9-7-24(8-10-25)28-13-11-26(18-31(28)54-38(39,40)41)35(50)45-27-12-14-32(43-20-27)48-17-15-42-19-23(48)3/h7-14,18,20-23,30,33,42H,5-6,15-17,19H2,1-4H3,(H,44,46)(H,45,50)(H,47,52)
InChIKeyHZCINOCLZXPURU-UHFFFAOYSA-N
MW748.81 g/mol
LogP6.13
Rot. Bonds10

About methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 77303007) has the molecular formula C38H43F3N8O5 and a molecular weight of 748.81 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID77303007
Molecular FormulaC38H43F3N8O5
Molecular Weight748.81 g/mol
Exact Mass748.33
IUPAC Namemethyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCNCC5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H43F3N8O5/c1-22(2)33(47-37(52)53-4)36(51)49-16-5-6-30(49)34-44-21-29(46-34)25-9-7-24(8-10-25)28-13-11-26(18-31(28)54-38(39,40)41)35(50)45-27-12-14-32(43-20-27)48-17-15-42-19-23(48)3/h7-14,18,20-23,30,33,42H,5-6,15-17,19H2,1-4H3,(H,44,46)(H,45,50)(H,47,52)
InChIKeyHZCINOCLZXPURU-UHFFFAOYSA-N
XLogP6.13
TPSA153.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.81
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46932230
methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 59610884
methyl N-[(1R)-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682300
methyl N-[(1S)-1-[(2S)-2-[5-[2-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxo-xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 68066786
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethoxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76903329
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106864
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118183876
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenoxyphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;dihydrochloride
CID 126646865
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 132058756
methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138606302

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 77303007) is methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCNCC5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is HZCINOCLZXPURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N8O5/c1-22(2)33(47-37(52)53-4)36(51)49-16-5-6-30(49)34-44-21-29(46-34)25-9-7-24(8-10-25)28-13-11-26(18-31(28)54-38(39,40)41)35(50)45-27-12-14-32(43-20-27)48-17-15-42-19-23(48)3/h7-14,18,20-23,30,33,42H,5-6,15-17,19H2,1-4H3,(H,44,46)(H,45,50)(H,47,52).
What are the key properties of methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 748.81 g/mol, XLogP of 6.13, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-methyl-1-[2-[5-[4-[4-[[6-(2-methylpiperazin-1-yl)-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77303007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).