3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine

C32H31ClF6N8O2 — CID 171756875

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

3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine (PubChem CID 171756875) has the molecular formula C32H31ClF6N8O2 and a molecular weight of 709.10 g/mol. Its IUPAC name is 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine
• PubChem CID: 171756875
• Molecular Formula: C32H31ClF6N8O2
• Molecular Weight: 709.10 g/mol
• Exact Mass: 708.22
• IUPAC Name: 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine
• SMILES: Cc1c(F)c(N)c(F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2Cl)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C32H31ClF6N8O2/c1-14-20(32(37,38)39)18(23(36)24(40)22(14)35)25-21(33)26-19-28(45-30(44-26)49-13-31-6-4-8-46(31)12-16(34)11-31)47(9-10-48-29(19)43-25)15(2)17-5-3-7-42-27(17)41/h3,5,7,15-16H,4,6,8-13,40H2,1-2H3,(H2,41,42)/t15-,16-,31+/m1/s1
• InChIKey: PNWFIXSESJIKDH-JDEFPPCYSA-N
• XLogP: 6.43
• TPSA: 128.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.10
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine (CID 171756875) is 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine.

What is the SMILES notation for 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine is Cc1c(F)c(N)c(F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2Cl)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine?

The InChIKey is PNWFIXSESJIKDH-JDEFPPCYSA-N. The full InChI is InChI=1S/C32H31ClF6N8O2/c1-14-20(32(37,38)39)18(23(36)24(40)22(14)35)25-21(33)26-19-28(45-30(44-26)49-13-31-6-4-8-46(31)12-16(34)11-31)47(9-10-48-29(19)43-25)15(2)17-5-3-7-42-27(17)41/h3,5,7,15-16H,4,6,8-13,40H2,1-2H3,(H2,41,42)/t15-,16-,31+/m1/s1.

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

3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine has a molecular weight of 709.10 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-chloro-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-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 171756875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).