ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

C41H48F5N5O4 — CID 144871051

IUPACethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESC=C(Nc1cc(F)c(F)cc1C)[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)C(NC(=O)OC)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1.CC.CC
InChIInChI=1S/C37H36F5N5O4.2C2H6/c1-20-14-28(40)29(41)15-31(20)45-21(2)33-19-51-26(16-44-33)12-13-27-30(42)17-43-18-32(27)46-36(48)35(47-37(49)50-3)34(22-4-8-24(38)9-5-22)23-6-10-25(39)11-7-23;2*1-2/h4-11,14-15,17-18,26,33-35,44-45H,2,12-13,16,19H2,1,3H3,(H,46,48)(H,47,49);2*1-2H3/t26-,33+,35?;;/m1../s1
InChIKeyQBBUYIRCRIYATQ-NNFQPJBISA-N
MW769.86 g/mol
LogP8.55
Rot. Bonds12

About ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 144871051) has the molecular formula C41H48F5N5O4 and a molecular weight of 769.86 g/mol. Its IUPAC name is ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID144871051
Molecular FormulaC41H48F5N5O4
Molecular Weight769.86 g/mol
Exact Mass769.36
IUPAC Nameethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESC=C(Nc1cc(F)c(F)cc1C)[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)C(NC(=O)OC)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1.CC.CC
InChIInChI=1S/C37H36F5N5O4.2C2H6/c1-20-14-28(40)29(41)15-31(20)45-21(2)33-19-51-26(16-44-33)12-13-27-30(42)17-43-18-32(27)46-36(48)35(47-37(49)50-3)34(22-4-8-24(38)9-5-22)23-6-10-25(39)11-7-23;2*1-2/h4-11,14-15,17-18,26,33-35,44-45H,2,12-13,16,19H2,1,3H3,(H,46,48)(H,47,49);2*1-2H3/t26-,33+,35?;;/m1../s1
InChIKeyQBBUYIRCRIYATQ-NNFQPJBISA-N
XLogP8.55
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.86
LogP ≤ 58.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(1R,2S)-1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578174
tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 118163287
methyl N-[(1S,2S)-1-(3-chlorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578406
methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 90287479
2-methylpropyl N-[1,1-bis(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578395
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 121388535
methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 144785857
[6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 123384212
(2S)-2-amino-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
CID 122601402
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 73438180
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-(4-fluorophenyl)-3-(4-iodophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2R)-1,1,1-trifluorobutan-2-yl]carbamate
CID 90076486
tert-butyl (2R,6S)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-6-[(3-cyanophenyl)sulfanylmethyl]morpholine-4-carboxylate
CID 130275313

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 144871051) is ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is C=C(Nc1cc(F)c(F)cc1C)[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)C(NC(=O)OC)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1.CC.CC.
What is the InChIKey of ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is QBBUYIRCRIYATQ-NNFQPJBISA-N. The full InChI is InChI=1S/C37H36F5N5O4.2C2H6/c1-20-14-28(40)29(41)15-31(20)45-21(2)33-19-51-26(16-44-33)12-13-27-30(42)17-43-18-32(27)46-36(48)35(47-37(49)50-3)34(22-4-8-24(38)9-5-22)23-6-10-25(39)11-7-23;2*1-2/h4-11,14-15,17-18,26,33-35,44-45H,2,12-13,16,19H2,1,3H3,(H,46,48)(H,47,49);2*1-2H3/t26-,33+,35?;;/m1../s1.
What are the key properties of ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 769.86 g/mol, XLogP of 8.55, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[1-[[4-[2-[(2R,5R)-5-[1-(4,5-difluoro-2-methylanilino)ethenyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 144871051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).