6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C32H32ClF5N8O2 — CID 174189581

About 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174189581) has the molecular formula C32H32ClF5N8O2 and a molecular weight of 691.11 g/mol. Its IUPAC name is 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 174189581
• Molecular Formula: C32H32ClF5N8O2
• Molecular Weight: 691.11 g/mol
• Exact Mass: 690.23
• IUPAC Name: 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(F)c3c4c(c2Cl)NCN=C4N(C(C)c2cccnc2N)C=C(OC[C@@]24CCCN2C[C@H](F)C4)O3)c1C(F)(F)F
• InChI: InChI=1S/C32H32ClF5N8O2/c1-15-9-19(39)44-26(23(15)32(36,37)38)21-24(33)27-22-28(25(21)35)48-20(47-13-31-6-4-8-45(31)11-17(34)10-31)12-46(30(22)43-14-42-27)16(2)18-5-3-7-41-29(18)40/h3,5,7,9,12,16-17,42H,4,6,8,10-11,13-14H2,1-2H3,(H2,39,44)(H2,40,41)/t16?,17-,31+/m1/s1
• InChIKey: JJJNFYDTZGSHSV-GSMUJGEHSA-N
• XLogP: 6.40
• TPSA: 127.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.11
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174189581) is 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(F)c3c4c(c2Cl)NCN=C4N(C(C)c2cccnc2N)C=C(OC[C@@]24CCCN2C[C@H](F)C4)O3)c1C(F)(F)F.

What is the InChIKey of 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is JJJNFYDTZGSHSV-GSMUJGEHSA-N. The full InChI is InChI=1S/C32H32ClF5N8O2/c1-15-9-19(39)44-26(23(15)32(36,37)38)21-24(33)27-22-28(25(21)35)48-20(47-13-31-6-4-8-45(31)11-17(34)10-31)12-46(30(22)43-14-42-27)16(2)18-5-3-7-41-29(18)40/h3,5,7,9,12,16-17,42H,4,6,8,10-11,13-14H2,1-2H3,(H2,39,44)(H2,40,41)/t16?,17-,31+/m1/s1.

What are the key properties of 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 691.11 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174189581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).