6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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 174189861

About 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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 174189861) 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-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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 Name: 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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: 174189861
• Molecular Formula: C31H33ClF4N8O2
• Molecular Weight: 661.10 g/mol
• Exact Mass: 660.24
• IUPAC Name: 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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
• SMILES: Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OCC[C@H]5CCCN5C)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C31H33ClF4N8O2/c1-15-14-19(37)40-25(22(15)31(34,35)36)20-23(32)27-21-26(24(20)33)41-30(46-12-8-17-6-5-10-43(17)3)42-29(21)44(11-13-45-27)16(2)18-7-4-9-39-28(18)38/h4,7,9,14,16-17H,5-6,8,10-13H2,1-3H3,(H2,37,40)(H2,38,39)/t16-,17-/m1/s1
• InChIKey: HCAMMYYPFKGDBO-IAGOWNOFSA-N
• XLogP: 6.19
• TPSA: 128.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.10
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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 174189861) is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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(OCC[C@H]5CCCN5C)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-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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 HCAMMYYPFKGDBO-IAGOWNOFSA-N. The full InChI is InChI=1S/C31H33ClF4N8O2/c1-15-14-19(37)40-25(22(15)31(34,35)36)20-23(32)27-21-26(24(20)33)41-30(46-12-8-17-6-5-10-43(17)3)42-29(21)44(11-13-45-27)16(2)18-7-4-9-39-28(18)38/h4,7,9,14,16-17H,5-6,8,10-13H2,1-3H3,(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-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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 6.19, 7 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-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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 174189861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).