6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6,8-difluoro-3-[[(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-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C32H32F6N8O2 — CID 172513094

About 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6,8-difluoro-3-[[(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-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6,8-difluoro-3-[[(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-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 172513094) has the molecular formula C32H32F6N8O2 and a molecular weight of 674.65 g/mol. Its IUPAC name is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6,8-difluoro-3-[[(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-1,3,5(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]-6,8-difluoro-3-[[(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-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 172513094
• Molecular Formula: C32H32F6N8O2
• Molecular Weight: 674.65 g/mol
• Exact Mass: 674.26
• IUPAC Name: 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6,8-difluoro-3-[[(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-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(F)c3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C32H32F6N8O2/c1-15-11-19(39)42-25(22(15)32(36,37)38)20-23(34)26-21-27(24(20)35)47-10-9-46(16(2)18-5-3-7-41-28(18)40)29(21)44-30(43-26)48-14-31-6-4-8-45(31)13-17(33)12-31/h3,5,7,11,16-17H,4,6,8-10,12-14H2,1-2H3,(H2,39,42)(H2,40,41)/t16-,17-,31+/m1/s1
• InChIKey: LIYAXRGRRWUZFQ-VTGBYBNISA-N
• XLogP: 5.77
• TPSA: 128.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.65
LogP ≤ 5	5.77
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]-6,8-difluoro-3-[[(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-1,3,5(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]-6,8-difluoro-3-[[(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-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 172513094) is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6,8-difluoro-3-[[(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-1,3,5(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]-6,8-difluoro-3-[[(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-1,3,5(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]-6,8-difluoro-3-[[(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-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(F)c3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)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]-6,8-difluoro-3-[[(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-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is LIYAXRGRRWUZFQ-VTGBYBNISA-N. The full InChI is InChI=1S/C32H32F6N8O2/c1-15-11-19(39)42-25(22(15)32(36,37)38)20-23(34)26-21-27(24(20)35)47-10-9-46(16(2)18-5-3-7-41-28(18)40)29(21)44-30(43-26)48-14-31-6-4-8-45(31)13-17(33)12-31/h3,5,7,11,16-17H,4,6,8-10,12-14H2,1-2H3,(H2,39,42)(H2,40,41)/t16-,17-,31+/m1/s1.

What are the key properties of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6,8-difluoro-3-[[(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-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6,8-difluoro-3-[[(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-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 674.65 g/mol, XLogP of 5.77, 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]-6,8-difluoro-3-[[(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-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 172513094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).