3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine

C55H52F5N9O5S — CID 171756832

IUPAC3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nccnc2[C@@H](C)N2CCOc3nc(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c(F)c(C)c4C(F)(F)F)c(F)c4nc(SC)nc2c34)cc1
InChIInChI=1S/C55H52F5N9O5S/c1-32-43(55(58,59)60)48(63-51(44(32)56)67(28-34-8-16-38(70-3)17-9-34)29-35-10-18-39(71-4)19-11-35)49-45(57)47-42-50(66-54(65-47)75-7)69(26-27-74-53(42)64-49)33(2)46-52(62-25-24-61-46)68(30-36-12-20-40(72-5)21-13-36)31-37-14-22-41(73-6)23-15-37/h8-25,33H,26-31H2,1-7H3/t33-/m1/s1
InChIKeyDRIIXFQKTPUALO-MGBGTMOVSA-N
MW1046.14 g/mol
LogP11.61
Rot. Bonds18

About 3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine

3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine (PubChem CID 171756832) has the molecular formula C55H52F5N9O5S and a molecular weight of 1046.14 g/mol. Its IUPAC name is 3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine
PubChem CID171756832
Molecular FormulaC55H52F5N9O5S
Molecular Weight1046.14 g/mol
Exact Mass1045.37
IUPAC Name3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nccnc2[C@@H](C)N2CCOc3nc(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c(F)c(C)c4C(F)(F)F)c(F)c4nc(SC)nc2c34)cc1
InChIInChI=1S/C55H52F5N9O5S/c1-32-43(55(58,59)60)48(63-51(44(32)56)67(28-34-8-16-38(70-3)17-9-34)29-35-10-18-39(71-4)19-11-35)49-45(57)47-42-50(66-54(65-47)75-7)69(26-27-74-53(42)64-49)33(2)46-52(62-25-24-61-46)68(30-36-12-20-40(72-5)21-13-36)31-37-14-22-41(73-6)23-15-37/h8-25,33H,26-31H2,1-7H3/t33-/m1/s1
InChIKeyDRIIXFQKTPUALO-MGBGTMOVSA-N
XLogP11.61
TPSA133.21 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.14
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine?
The IUPAC name of 3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine (CID 171756832) is 3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine.
What is the SMILES notation for 3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine?
The canonical SMILES for 3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nccnc2[C@@H](C)N2CCOc3nc(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c(F)c(C)c4C(F)(F)F)c(F)c4nc(SC)nc2c34)cc1.
What is the InChIKey of 3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine?
The InChIKey is DRIIXFQKTPUALO-MGBGTMOVSA-N. The full InChI is InChI=1S/C55H52F5N9O5S/c1-32-43(55(58,59)60)48(63-51(44(32)56)67(28-34-8-16-38(70-3)17-9-34)29-35-10-18-39(71-4)19-11-35)49-45(57)47-42-50(66-54(65-47)75-7)69(26-27-74-53(42)64-49)33(2)46-52(62-25-24-61-46)68(30-36-12-20-40(72-5)21-13-36)31-37-14-22-41(73-6)23-15-37/h8-25,33H,26-31H2,1-7H3/t33-/m1/s1.
What are the key properties of 3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine?
3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine has a molecular weight of 1046.14 g/mol, XLogP of 11.61, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine is sourced from PubChem (CID 171756832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).