6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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

C34H37ClF4N8O3 — CID 172513076

About 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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 172513076) has the molecular formula C34H37ClF4N8O3 and a molecular weight of 717.17 g/mol. Its IUPAC name is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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: 172513076
• Molecular Formula: C34H37ClF4N8O3
• Molecular Weight: 717.17 g/mol
• Exact Mass: 716.26
• IUPAC Name: 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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: CCO[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c4n2)OCCN3[C@H](C)c2cccnc2N)C1
• InChI: InChI=1S/C34H37ClF4N8O3/c1-4-48-19-14-33(8-6-10-46(33)15-19)16-50-32-44-28-23-29(49-12-11-47(31(23)45-32)18(3)20-7-5-9-42-30(20)41)25(35)22(26(28)36)27-24(34(37,38)39)17(2)13-21(40)43-27/h5,7,9,13,18-19H,4,6,8,10-12,14-16H2,1-3H3,(H2,40,43)(H2,41,42)/t18-,19-,33+/m1/s1
• InChIKey: DXPJZYAQZJBKBT-OKZYMOFSSA-N
• XLogP: 6.35
• TPSA: 137.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.17
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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 172513076) is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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 CCO[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c4n2)OCCN3[C@H](C)c2cccnc2N)C1.

What is the InChIKey of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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 DXPJZYAQZJBKBT-OKZYMOFSSA-N. The full InChI is InChI=1S/C34H37ClF4N8O3/c1-4-48-19-14-33(8-6-10-46(33)15-19)16-50-32-44-28-23-29(49-12-11-47(31(23)45-32)18(3)20-7-5-9-42-30(20)41)25(35)22(26(28)36)27-24(34(37,38)39)17(2)13-21(40)43-27/h5,7,9,13,18-19H,4,6,8,10-12,14-16H2,1-3H3,(H2,40,43)(H2,41,42)/t18-,19-,33+/m1/s1.

What are the key properties of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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 717.17 g/mol, XLogP of 6.35, 8 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-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-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 172513076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).