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

C31H33ClF4N8O3 — CID 172512954

IUPAC6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@H](C)N5CCOCC5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
InChIInChI=1S/C31H33ClF4N8O3/c1-15-13-19(37)40-25(22(15)31(34,35)36)20-23(32)27-21-26(24(20)33)41-30(47-14-16(2)43-7-10-45-11-8-43)42-29(21)44(9-12-46-27)17(3)18-5-4-6-39-28(18)38/h4-6,13,16-17H,7-12,14H2,1-3H3,(H2,37,40)(H2,38,39)/t16-,17+/m0/s1
InChIKeyLOABPMVNRWLYOH-DLBZAZTESA-N
MW677.10 g/mol
LogP5.43
Rot. Bonds7

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

6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 172512954) has the molecular formula C31H33ClF4N8O3 and a molecular weight of 677.10 g/mol. Its IUPAC name is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID172512954
Molecular FormulaC31H33ClF4N8O3
Molecular Weight677.10 g/mol
Exact Mass676.23
IUPAC Name6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@H](C)N5CCOCC5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
InChIInChI=1S/C31H33ClF4N8O3/c1-15-13-19(37)40-25(22(15)31(34,35)36)20-23(32)27-21-26(24(20)33)41-30(47-14-16(2)43-7-10-45-11-8-43)42-29(21)44(9-12-46-27)17(3)18-5-4-6-39-28(18)38/h4-6,13,16-17H,7-12,14H2,1-3H3,(H2,37,40)(H2,38,39)/t16-,17+/m0/s1
InChIKeyLOABPMVNRWLYOH-DLBZAZTESA-N
XLogP5.43
TPSA137.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.10
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-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-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 172512954) is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@H](C)N5CCOCC5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F.
What is the InChIKey of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LOABPMVNRWLYOH-DLBZAZTESA-N. The full InChI is InChI=1S/C31H33ClF4N8O3/c1-15-13-19(37)40-25(22(15)31(34,35)36)20-23(32)27-21-26(24(20)33)41-30(47-14-16(2)43-7-10-45-11-8-43)42-29(21)44(9-12-46-27)17(3)18-5-4-6-39-28(18)38/h4-6,13,16-17H,7-12,14H2,1-3H3,(H2,37,40)(H2,38,39)/t16-,17+/m0/s1.
What are the key properties of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 677.10 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(2S)-2-morpholin-4-ylpropoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 172512954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).