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

C31H31ClF5N9O2 — CID 171756761

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

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-chloro-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 171756761) has the molecular formula C31H31ClF5N9O2 and a molecular weight of 692.09 g/mol. Its IUPAC name is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-chloro-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-chloro-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 171756761
• Molecular Formula: C31H31ClF5N9O2
• Molecular Weight: 692.09 g/mol
• Exact Mass: 691.22
• IUPAC Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-chloro-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1nc(N)c(Cl)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C31H31ClF5N9O2/c1-14-20(31(35,36)37)18(21(32)26(39)41-14)23-22(34)24-19-27(44-29(43-24)48-13-30-6-4-8-45(30)12-16(33)11-30)46(9-10-47-28(19)42-23)15(2)17-5-3-7-40-25(17)38/h3,5,7,15-16H,4,6,8-13H2,1-2H3,(H2,38,40)(H2,39,41)/t15-,16-,30+/m1/s1
• InChIKey: HTOZPMXLRGENGP-KHFRWJKUSA-N
• XLogP: 5.68
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.09
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-chloro-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 171756761) is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-chloro-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

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

The canonical SMILES for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-chloro-6-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1nc(N)c(Cl)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F.

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

The InChIKey is HTOZPMXLRGENGP-KHFRWJKUSA-N. The full InChI is InChI=1S/C31H31ClF5N9O2/c1-14-20(31(35,36)37)18(21(32)26(39)41-14)23-22(34)24-19-27(44-29(43-24)48-13-30-6-4-8-45(30)12-16(33)11-30)46(9-10-47-28(19)42-23)15(2)17-5-3-7-40-25(17)38/h3,5,7,15-16H,4,6,8-13H2,1-2H3,(H2,38,40)(H2,39,41)/t15-,16-,30+/m1/s1.

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

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-chloro-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 692.09 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-chloro-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 171756761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).