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

C45H47F4N9O4 — CID 171756757

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

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 171756757) has the molecular formula C45H47F4N9O4 and a molecular weight of 853.92 g/mol. Its IUPAC name is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 171756757
• Molecular Formula: C45H47F4N9O4
• Molecular Weight: 853.92 g/mol
• Exact Mass: 853.37
• IUPAC Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c5c(nc(OC[C@@H]6CCCN6C)nc5c3F)N([C@H](C)c3cccnc3N)CCO4)c(C(F)(F)F)c(C)n2)cc1
• InChI: InChI=1S/C45H47F4N9O4/c1-26-37(45(47,48)49)34(22-35(52-26)57(23-28-10-14-31(59-4)15-11-28)24-29-12-16-32(60-5)17-13-29)39-38(46)40-36-42(55-44(54-40)62-25-30-8-7-19-56(30)3)58(20-21-61-43(36)53-39)27(2)33-9-6-18-51-41(33)50/h6,9-18,22,27,30H,7-8,19-21,23-25H2,1-5H3,(H2,50,51)/t27-,30+/m1/s1
• InChIKey: BKVOQQWGJUKGFB-OFSOJUDTSA-N
• XLogP: 8.19
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.92
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 171756757) is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3nc4c5c(nc(OC[C@@H]6CCCN6C)nc5c3F)N([C@H](C)c3cccnc3N)CCO4)c(C(F)(F)F)c(C)n2)cc1.

What is the InChIKey of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is BKVOQQWGJUKGFB-OFSOJUDTSA-N. The full InChI is InChI=1S/C45H47F4N9O4/c1-26-37(45(47,48)49)34(22-35(52-26)57(23-28-10-14-31(59-4)15-11-28)24-29-12-16-32(60-5)17-13-29)39-38(46)40-36-42(55-44(54-40)62-25-30-8-7-19-56(30)3)58(20-21-61-43(36)53-39)27(2)33-9-6-18-51-41(33)50/h6,9-18,22,27,30H,7-8,19-21,23-25H2,1-5H3,(H2,50,51)/t27-,30+/m1/s1.

What are the key properties of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 853.92 g/mol, XLogP of 8.19, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 171756757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).