6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(1-methylpiperidin-3-yl)methoxy]-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

C31H33ClF4N8O2 — CID 172513096

IUPAC6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(1-methylpiperidin-3-yl)methoxy]-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(OCC5CCCN(C)C5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
InChIInChI=1S/C31H33ClF4N8O2/c1-15-12-19(37)40-25(22(15)31(34,35)36)20-23(32)27-21-26(24(20)33)41-30(46-14-17-6-5-9-43(3)13-17)42-29(21)44(10-11-45-27)16(2)18-7-4-8-39-28(18)38/h4,7-8,12,16-17H,5-6,9-11,13-14H2,1-3H3,(H2,37,40)(H2,38,39)/t16-,17?/m1/s1
InChIKeyVQOBUUXEESHCNL-TZHYSIJRSA-N
MW661.10 g/mol
LogP6.05
Rot. Bonds6

About 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(1-methylpiperidin-3-yl)methoxy]-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-[(1-methylpiperidin-3-yl)methoxy]-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 172513096) has the molecular formula C31H33ClF4N8O2 and a molecular weight of 661.10 g/mol. Its IUPAC name is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(1-methylpiperidin-3-yl)methoxy]-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-[(1-methylpiperidin-3-yl)methoxy]-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 CID172513096
Molecular FormulaC31H33ClF4N8O2
Molecular Weight661.10 g/mol
Exact Mass660.24
IUPAC Name6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(1-methylpiperidin-3-yl)methoxy]-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(OCC5CCCN(C)C5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
InChIInChI=1S/C31H33ClF4N8O2/c1-15-12-19(37)40-25(22(15)31(34,35)36)20-23(32)27-21-26(24(20)33)41-30(46-14-17-6-5-9-43(3)13-17)42-29(21)44(10-11-45-27)16(2)18-7-4-8-39-28(18)38/h4,7-8,12,16-17H,5-6,9-11,13-14H2,1-3H3,(H2,37,40)(H2,38,39)/t16-,17?/m1/s1
InChIKeyVQOBUUXEESHCNL-TZHYSIJRSA-N
XLogP6.05
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.10
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(1-methylpiperidin-3-yl)methoxy]-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-[(1-methylpiperidin-3-yl)methoxy]-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-[(1-methylpiperidin-3-yl)methoxy]-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 172513096) is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(1-methylpiperidin-3-yl)methoxy]-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-[(1-methylpiperidin-3-yl)methoxy]-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-[(1-methylpiperidin-3-yl)methoxy]-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(OCC5CCCN(C)C5)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-[(1-methylpiperidin-3-yl)methoxy]-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 VQOBUUXEESHCNL-TZHYSIJRSA-N. The full InChI is InChI=1S/C31H33ClF4N8O2/c1-15-12-19(37)40-25(22(15)31(34,35)36)20-23(32)27-21-26(24(20)33)41-30(46-14-17-6-5-9-43(3)13-17)42-29(21)44(10-11-45-27)16(2)18-7-4-8-39-28(18)38/h4,7-8,12,16-17H,5-6,9-11,13-14H2,1-3H3,(H2,37,40)(H2,38,39)/t16-,17?/m1/s1.
What are the key properties of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[(1-methylpiperidin-3-yl)methoxy]-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-[(1-methylpiperidin-3-yl)methoxy]-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 661.10 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(1-methylpiperidin-3-yl)methoxy]-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 172513096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).