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

C61H61ClF4N8O7 — CID 172512930

IUPAC6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OC[C@@H]6COCCN6)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)n2)cc1
InChIInChI=1S/C61H61ClF4N8O7/c1-37-30-49(72(31-39-9-17-44(75-3)18-10-39)32-40-11-19-45(76-4)20-12-40)69-55(52(37)61(64,65)66)50-53(62)57-51-56(54(50)63)70-60(81-36-43-35-79-28-26-67-43)71-59(51)74(27-29-80-57)38(2)48-8-7-25-68-58(48)73(33-41-13-21-46(77-5)22-14-41)34-42-15-23-47(78-6)24-16-42/h7-25,30,38,43,67H,26-29,31-36H2,1-6H3/t38-,43+/m1/s1
InChIKeyTTWCVDFIBYFPEC-HIJQYJRJSA-N
MW1129.65 g/mol
LogP11.98
Rot. Bonds20

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

6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 172512930) has the molecular formula C61H61ClF4N8O7 and a molecular weight of 1129.65 g/mol. Its IUPAC name is 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(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]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID172512930
Molecular FormulaC61H61ClF4N8O7
Molecular Weight1129.65 g/mol
Exact Mass1128.43
IUPAC Name6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OC[C@@H]6COCCN6)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)n2)cc1
InChIInChI=1S/C61H61ClF4N8O7/c1-37-30-49(72(31-39-9-17-44(75-3)18-10-39)32-40-11-19-45(76-4)20-12-40)69-55(52(37)61(64,65)66)50-53(62)57-51-56(54(50)63)70-60(81-36-43-35-79-28-26-67-43)71-59(51)74(27-29-80-57)38(2)48-8-7-25-68-58(48)73(33-41-13-21-46(77-5)22-14-41)34-42-15-23-47(78-6)24-16-42/h7-25,30,38,43,67H,26-29,31-36H2,1-6H3/t38-,43+/m1/s1
InChIKeyTTWCVDFIBYFPEC-HIJQYJRJSA-N
XLogP11.98
TPSA137.92 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.65
LogP ≤ 511.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(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]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 172512930) is 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(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]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(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]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(Cl)c4c5c(nc(OC[C@@H]6COCCN6)nc5c3F)N([C@H](C)c3cccnc3N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)CCO4)n2)cc1.
What is the InChIKey of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is TTWCVDFIBYFPEC-HIJQYJRJSA-N. The full InChI is InChI=1S/C61H61ClF4N8O7/c1-37-30-49(72(31-39-9-17-44(75-3)18-10-39)32-40-11-19-45(76-4)20-12-40)69-55(52(37)61(64,65)66)50-53(62)57-51-56(54(50)63)70-60(81-36-43-35-79-28-26-67-43)71-59(51)74(27-29-80-57)38(2)48-8-7-25-68-58(48)73(33-41-13-21-46(77-5)22-14-41)34-42-15-23-47(78-6)24-16-42/h7-25,30,38,43,67H,26-29,31-36H2,1-6H3/t38-,43+/m1/s1.
What are the key properties of 6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1129.65 g/mol, XLogP of 11.98, 20 rotatable bonds, 1 hydrogen bond donors, and 15 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]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 172512930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).