(11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide

C49H61F8N5O13 — CID 154986207

IUPAC(11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide
SMILESCN(C[C@H](O)[C@@H](O)CC(O)CO)C(=O)COCCOCCOCCOCCOc1ccc(CC2CCN(C)C3(CCCC3)/C(O)=C(/C(=O)Nc3ccc(C(F)(F)F)cc3-c3cc(C(F)(F)F)ncn3)C2=O)c(F)c1F
InChIInChI=1S/C49H61F8N5O13/c1-61(25-37(66)36(65)23-32(64)26-63)40(67)27-74-18-17-72-14-13-71-15-16-73-19-20-75-38-8-5-29(42(50)43(38)51)21-30-9-12-62(2)47(10-3-4-11-47)45(69)41(44(30)68)46(70)60-34-7-6-31(48(52,53)54)22-33(34)35-24-39(49(55,56)57)59-28-58-35/h5-8,22,24,28,30,32,36-37,63-66,69H,3-4,9-21,23,25-27H2,1-2H3,(H,60,70)/b45-41-/t30?,32?,36-,37-/m0/s1
InChIKeyMBFXQBSSGPPGQZ-PXIKNIBUSA-N
MW1080.03 g/mol
LogP4.66
Rot. Bonds26

About (11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide

(11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide (PubChem CID 154986207) has the molecular formula C49H61F8N5O13 and a molecular weight of 1080.03 g/mol. Its IUPAC name is (11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide.

Molecular Properties

Compound Name(11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide
PubChem CID154986207
Molecular FormulaC49H61F8N5O13
Molecular Weight1080.03 g/mol
Exact Mass1079.41
IUPAC Name(11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide
SMILESCN(C[C@H](O)[C@@H](O)CC(O)CO)C(=O)COCCOCCOCCOCCOc1ccc(CC2CCN(C)C3(CCCC3)/C(O)=C(/C(=O)Nc3ccc(C(F)(F)F)cc3-c3cc(C(F)(F)F)ncn3)C2=O)c(F)c1F
InChIInChI=1S/C49H61F8N5O13/c1-61(25-37(66)36(65)23-32(64)26-63)40(67)27-74-18-17-72-14-13-71-15-16-73-19-20-75-38-8-5-29(42(50)43(38)51)21-30-9-12-62(2)47(10-3-4-11-47)45(69)41(44(30)68)46(70)60-34-7-6-31(48(52,53)54)22-33(34)35-24-39(49(55,56)57)59-28-58-35/h5-8,22,24,28,30,32,36-37,63-66,69H,3-4,9-21,23,25-27H2,1-2H3,(H,60,70)/b45-41-/t30?,32?,36-,37-/m0/s1
InChIKeyMBFXQBSSGPPGQZ-PXIKNIBUSA-N
XLogP4.66
TPSA242.80 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.03
LogP ≤ 54.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide?
The IUPAC name of (11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide (CID 154986207) is (11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide.
What is the SMILES notation for (11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide?
The canonical SMILES for (11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide is CN(C[C@H](O)[C@@H](O)CC(O)CO)C(=O)COCCOCCOCCOCCOc1ccc(CC2CCN(C)C3(CCCC3)/C(O)=C(/C(=O)Nc3ccc(C(F)(F)F)cc3-c3cc(C(F)(F)F)ncn3)C2=O)c(F)c1F.
What is the InChIKey of (11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide?
The InChIKey is MBFXQBSSGPPGQZ-PXIKNIBUSA-N. The full InChI is InChI=1S/C49H61F8N5O13/c1-61(25-37(66)36(65)23-32(64)26-63)40(67)27-74-18-17-72-14-13-71-15-16-73-19-20-75-38-8-5-29(42(50)43(38)51)21-30-9-12-62(2)47(10-3-4-11-47)45(69)41(44(30)68)46(70)60-34-7-6-31(48(52,53)54)22-33(34)35-24-39(49(55,56)57)59-28-58-35/h5-8,22,24,28,30,32,36-37,63-66,69H,3-4,9-21,23,25-27H2,1-2H3,(H,60,70)/b45-41-/t30?,32?,36-,37-/m0/s1.
What are the key properties of (11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide?
(11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide has a molecular weight of 1080.03 g/mol, XLogP of 4.66, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-9-[[2,3-difluoro-4-[2-[2-[2-[2-[2-[methyl-[(2S,3S)-2,3,5,6-tetrahydroxyhexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-12-hydroxy-6-methyl-10-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6-azaspiro[4.7]dodec-11-ene-11-carboxamide is sourced from PubChem (CID 154986207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).