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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

C50H51F5N8O6 — CID 177333626

IUPACtert-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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-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(NCc5ccc6ncnn6c5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1
InChIInChI=1S/C50H51F5N8O6/c1-27-40(50(53,54)55)35(20-37(41(27)51)60(22-29-8-14-33(66-6)15-9-29)23-30-10-16-34(67-7)17-11-30)43-42(52)44(56-21-31-12-19-38-57-26-58-62(38)24-31)39-46(59-43)68-28(2)45-36-18-13-32(25-61(45)47(39)64)63(36)48(65)69-49(3,4)5/h8-12,14-17,19-20,24,26,28,32,36,45H,13,18,21-23,25H2,1-7H3,(H,56,59)/t28-,32+,36-,45+/m0/s1
InChIKeyBIUBTGZYJHFZCX-CNBGROKMSA-N
MW955.00 g/mol
LogP9.61
Rot. Bonds11

About 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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (PubChem CID 177333626) has the molecular formula C50H51F5N8O6 and a molecular weight of 955.00 g/mol. Its IUPAC name is 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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-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,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-9-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
PubChem CID177333626
Molecular FormulaC50H51F5N8O6
Molecular Weight955.00 g/mol
Exact Mass954.39
IUPAC Nametert-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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-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(NCc5ccc6ncnn6c5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c(C(F)(F)F)c(C)c2F)cc1
InChIInChI=1S/C50H51F5N8O6/c1-27-40(50(53,54)55)35(20-37(41(27)51)60(22-29-8-14-33(66-6)15-9-29)23-30-10-16-34(67-7)17-11-30)43-42(52)44(56-21-31-12-19-38-57-26-58-62(38)24-31)39-46(59-43)68-28(2)45-36-18-13-32(25-61(45)47(39)64)63(36)48(65)69-49(3,4)5/h8-12,14-17,19-20,24,26,28,32,36,45H,13,18,21-23,25H2,1-7H3,(H,56,59)/t28-,32+,36-,45+/m0/s1
InChIKeyBIUBTGZYJHFZCX-CNBGROKMSA-N
XLogP9.61
TPSA135.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.00
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-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-[[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 59190432
N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 59190433
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 59190440
N-[4-[[5-fluoro-2-[3-[4-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 68549100
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68550663
N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 72539189
2-N,3-N,5-N,6-N-tetrakis[(4-fluorophenyl)methyl]-4-[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyridine-2,3,5,6-tetracarboxamide
CID 122602363
N-[3-(difluoromethyl)-1-[4-[[5-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155582449
N-[3-(difluoromethyl)-1-[4-[[5-[3-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155582556
8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione
CID 155582568
N-[3-(difluoromethyl)-1-[4-[[5-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155582618
N-[3-(difluoromethyl)-1-[4-[[5-[4-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]pentyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155582652

Frequently Asked Questions

What is the IUPAC name of 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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-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,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-9-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (CID 177333626) is 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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-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,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-9-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-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,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-9-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-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(NCc5ccc6ncnn6c5)c3F)C(=O)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)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,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-9-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
The InChIKey is BIUBTGZYJHFZCX-CNBGROKMSA-N. The full InChI is InChI=1S/C50H51F5N8O6/c1-27-40(50(53,54)55)35(20-37(41(27)51)60(22-29-8-14-33(66-6)15-9-29)23-30-10-16-34(67-7)17-11-30)43-42(52)44(56-21-31-12-19-38-57-26-58-62(38)24-31)39-46(59-43)68-28(2)45-36-18-13-32(25-61(45)47(39)64)63(36)48(65)69-49(3,4)5/h8-12,14-17,19-20,24,26,28,32,36,45H,13,18,21-23,25H2,1-7H3,(H,56,59)/t28-,32+,36-,45+/m0/s1.
What are the key properties of 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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-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 955.00 g/mol, XLogP of 9.61, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)-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 177333626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).