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

C48H42Cl2F5N7O4 — CID 165405845

IUPAC6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CNc2nc(-c3c(Cl)c4c5c(nc(Cl)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)c(C(F)(F)F)c(C)c2F)cc1
InChIInChI=1S/C48H42Cl2F5N7O4/c1-26-37(48(53,54)55)41(58-44(39(26)51)57-23-28-8-14-31(63-3)15-9-28)35-38(49)43-36-42(40(35)52)59-47(50)60-46(36)62(21-22-66-43)27(2)34-7-6-20-56-45(34)61(24-29-10-16-32(64-4)17-11-29)25-30-12-18-33(65-5)19-13-30/h6-20,27H,21-25H2,1-5H3,(H,57,58)/t27-/m1/s1
InChIKeyASPQMJKOJIAJTE-HHHXNRCGSA-N
MW946.80 g/mol
LogP11.80
Rot. Bonds14

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

6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 165405845) has the molecular formula C48H42Cl2F5N7O4 and a molecular weight of 946.80 g/mol. Its IUPAC name is 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID165405845
Molecular FormulaC48H42Cl2F5N7O4
Molecular Weight946.80 g/mol
Exact Mass945.26
IUPAC Name6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CNc2nc(-c3c(Cl)c4c5c(nc(Cl)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)c(C(F)(F)F)c(C)c2F)cc1
InChIInChI=1S/C48H42Cl2F5N7O4/c1-26-37(48(53,54)55)41(58-44(39(26)51)57-23-28-8-14-31(63-3)15-9-28)35-38(49)43-36-42(40(35)52)59-47(50)60-46(36)62(21-22-66-43)27(2)34-7-6-20-56-45(34)61(24-29-10-16-32(64-4)17-11-29)25-30-12-18-33(65-5)19-13-30/h6-20,27H,21-25H2,1-5H3,(H,57,58)/t27-/m1/s1
InChIKeyASPQMJKOJIAJTE-HHHXNRCGSA-N
XLogP11.80
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.80
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 165405845) is 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CNc2nc(-c3c(Cl)c4c5c(nc(Cl)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)c(C(F)(F)F)c(C)c2F)cc1.
What is the InChIKey of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ASPQMJKOJIAJTE-HHHXNRCGSA-N. The full InChI is InChI=1S/C48H42Cl2F5N7O4/c1-26-37(48(53,54)55)41(58-44(39(26)51)57-23-28-8-14-31(63-3)15-9-28)35-38(49)43-36-42(40(35)52)59-47(50)60-46(36)62(21-22-66-43)27(2)34-7-6-20-56-45(34)61(24-29-10-16-32(64-4)17-11-29)25-30-12-18-33(65-5)19-13-30/h6-20,27H,21-25H2,1-5H3,(H,57,58)/t27-/m1/s1.
What are the key properties of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 946.80 g/mol, XLogP of 11.80, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 165405845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).