3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine

C54H52ClF6N9O5 — CID 174189961

About 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine

3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine (PubChem CID 174189961) has the molecular formula C54H52ClF6N9O5 and a molecular weight of 1056.51 g/mol. Its IUPAC name is 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine
• PubChem CID: 174189961
• Molecular Formula: C54H52ClF6N9O5
• Molecular Weight: 1056.51 g/mol
• Exact Mass: 1055.37
• IUPAC Name: 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine
• SMILES: COc1ccc(CNc2nccnc2C(C)N2C=C(OCC34CCN3CC(F)(F)C4)Oc3c(F)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)cc1
• InChI: InChI=1S/C54H52ClF6N9O5/c1-31-22-39(68(24-34-8-14-37(72-4)15-9-34)25-35-10-16-38(73-5)17-11-35)67-47(43(31)54(59,60)61)41-44(55)48-42-49(45(41)56)75-40(74-29-52-18-21-69(52)28-53(57,58)27-52)26-70(51(42)66-30-65-48)32(2)46-50(63-20-19-62-46)64-23-33-6-12-36(71-3)13-7-33/h6-17,19-20,22,26,32,65H,18,21,23-25,27-30H2,1-5H3,(H,63,64)
• InChIKey: JEPDSNXIEIDWHX-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 130.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.51
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine?

The IUPAC name of 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine (CID 174189961) is 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine.

What is the SMILES notation for 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine?

The canonical SMILES for 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine is COc1ccc(CNc2nccnc2C(C)N2C=C(OCC34CCN3CC(F)(F)C4)Oc3c(F)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)cc1.

What is the InChIKey of 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine?

The InChIKey is JEPDSNXIEIDWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52ClF6N9O5/c1-31-22-39(68(24-34-8-14-37(72-4)15-9-34)25-35-10-16-38(73-5)17-11-35)67-47(43(31)54(59,60)61)41-44(55)48-42-49(45(41)56)75-40(74-29-52-18-21-69(52)28-53(57,58)27-52)26-70(51(42)66-30-65-48)32(2)46-50(63-20-19-62-46)64-23-33-6-12-36(71-3)13-7-33/h6-17,19-20,22,26,32,65H,18,21,23-25,27-30H2,1-5H3,(H,63,64).

What are the key properties of 3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine?

3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine has a molecular weight of 1056.51 g/mol, XLogP of 11.39, 17 rotatable bonds, 2 hydrogen bond donors, and 14 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-11-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine is sourced from PubChem (CID 174189961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).