[3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid

C42H38ClF4N7O6 — CID 174189804

IUPAC[3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid
SMILESCOC1=CN(C(C)c2cccnc2NC(=O)O)C2=NCNc3c(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(F)c(c32)O1
InChIInChI=1S/C42H38ClF4N7O6/c1-22-17-29(53(18-24-8-12-26(57-3)13-9-24)19-25-10-14-27(58-4)15-11-25)51-36(33(22)42(45,46)47)31-34(43)37-32-38(35(31)44)60-30(59-5)20-54(40(32)50-21-49-37)23(2)28-7-6-16-48-39(28)52-41(55)56/h6-17,20,23,49H,18-19,21H2,1-5H3,(H,48,52)(H,55,56)
InChIKeyMEYSMPQYZKBZKY-UHFFFAOYSA-N
MW848.25 g/mol
LogP9.61
Rot. Bonds12

About [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid

[3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid (PubChem CID 174189804) has the molecular formula C42H38ClF4N7O6 and a molecular weight of 848.25 g/mol. Its IUPAC name is [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid
PubChem CID174189804
Molecular FormulaC42H38ClF4N7O6
Molecular Weight848.25 g/mol
Exact Mass847.25
IUPAC Name[3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid
SMILESCOC1=CN(C(C)c2cccnc2NC(=O)O)C2=NCNc3c(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(F)c(c32)O1
InChIInChI=1S/C42H38ClF4N7O6/c1-22-17-29(53(18-24-8-12-26(57-3)13-9-24)19-25-10-14-27(58-4)15-11-25)51-36(33(22)42(45,46)47)31-34(43)37-32-38(35(31)44)60-30(59-5)20-54(40(32)50-21-49-37)23(2)28-7-6-16-48-39(28)52-41(55)56/h6-17,20,23,49H,18-19,21H2,1-5H3,(H,48,52)(H,55,56)
InChIKeyMEYSMPQYZKBZKY-UHFFFAOYSA-N
XLogP9.61
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.25
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid?
The IUPAC name of [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid (CID 174189804) is [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid?
The canonical SMILES for [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid is COC1=CN(C(C)c2cccnc2NC(=O)O)C2=NCNc3c(Cl)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(F)c(c32)O1.
What is the InChIKey of [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid?
The InChIKey is MEYSMPQYZKBZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38ClF4N7O6/c1-22-17-29(53(18-24-8-12-26(57-3)13-9-24)19-25-10-14-27(58-4)15-11-25)51-36(33(22)42(45,46)47)31-34(43)37-32-38(35(31)44)60-30(59-5)20-54(40(32)50-21-49-37)23(2)28-7-6-16-48-39(28)52-41(55)56/h6-17,20,23,49H,18-19,21H2,1-5H3,(H,48,52)(H,55,56).
What are the key properties of [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid?
[3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid has a molecular weight of 848.25 g/mol, XLogP of 9.61, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-11-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 174189804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).