tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

C48H50F7N7O6 — CID 177333608

IUPACtert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(c(NCc5ccn(C)n5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C(F)F)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1
InChIInChI=1S/C48H50F7N7O6/c1-25-36(48(53,54)55)32(20-34(37(25)49)60(22-26-8-13-30(65-6)14-9-26)23-27-10-15-31(66-7)16-11-27)39-38(50)40(56-21-28-18-19-59(5)58-28)35-44(57-39)67-42(43(51)52)41-33-17-12-29(24-61(41)45(35)63)62(33)46(64)68-47(2,3)4/h8-11,13-16,18-20,29,33,41-43H,12,17,21-24H2,1-7H3,(H,56,57)/t29-,33+,41+,42-/m1/s1
InChIKeyJGQLCWPWBVLWJH-ZJSGIXFGSA-N
MW953.96 g/mol
LogP9.54
Rot. Bonds12

About tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (PubChem CID 177333608) has the molecular formula C48H50F7N7O6 and a molecular weight of 953.96 g/mol. Its IUPAC name is tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
PubChem CID177333608
Molecular FormulaC48H50F7N7O6
Molecular Weight953.96 g/mol
Exact Mass953.37
IUPAC Nametert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(c(NCc5ccn(C)n5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C(F)F)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1
InChIInChI=1S/C48H50F7N7O6/c1-25-36(48(53,54)55)32(20-34(37(25)49)60(22-26-8-13-30(65-6)14-9-26)23-27-10-15-31(66-7)16-11-27)39-38(50)40(56-21-28-18-19-59(5)58-28)35-44(57-39)67-42(43(51)52)41-33-17-12-29(24-61(41)45(35)63)62(33)46(64)68-47(2,3)4/h8-11,13-16,18-20,29,33,41-43H,12,17,21-24H2,1-7H3,(H,56,57)/t29-,33+,41+,42-/m1/s1
InChIKeyJGQLCWPWBVLWJH-ZJSGIXFGSA-N
XLogP9.54
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.96
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate with MolForge

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Related Compounds

N-[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44520549
N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68544731
[4-[3-[[3-[[4-[Bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]carbamoyl]-5-fluoro-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)phenyl] 2,2,2-trifluoroacetate
CID 68547928
N-(2-methoxyethyl)-4-methyl-2-[[1-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]piperidin-2-yl]methyl]indazole-5-carboxamide
CID 152110024
2-(2,2-difluoroethoxy)-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 160092426
(3S)-3-[[(2S)-2-[[2-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-[5-(2,5-dimethylindazol-4-yl)-2-fluoro-3-methylphenyl]propanoic acid
CID 172376693
1-[4-[[1-(difluoromethyl)pyrazol-4-yl]-phenylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 176143547
(1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
CID 177333470
tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-9-[(1-pyridin-2-ylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333483
(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 177333498
(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 177333529
tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate
CID 177333534

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
The IUPAC name of tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (CID 177333608) is tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c(c(NCc5ccn(C)n5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C(F)F)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1.
What is the InChIKey of tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
The InChIKey is JGQLCWPWBVLWJH-ZJSGIXFGSA-N. The full InChI is InChI=1S/C48H50F7N7O6/c1-25-36(48(53,54)55)32(20-34(37(25)49)60(22-26-8-13-30(65-6)14-9-26)23-27-10-15-31(66-7)16-11-27)39-38(50)40(56-21-28-18-19-59(5)58-28)35-44(57-39)67-42(43(51)52)41-33-17-12-29(24-61(41)45(35)63)62(33)46(64)68-47(2,3)4/h8-11,13-16,18-20,29,33,41-43H,12,17,21-24H2,1-7H3,(H,56,57)/t29-,33+,41+,42-/m1/s1.
What are the key properties of tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate has a molecular weight of 953.96 g/mol, XLogP of 9.54, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is sourced from PubChem (CID 177333608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).