3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine

C33H35F5N8O2 — CID 171756639

About 3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine

3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine (PubChem CID 171756639) has the molecular formula C33H35F5N8O2 and a molecular weight of 670.69 g/mol. Its IUPAC name is 3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine
• PubChem CID: 171756639
• Molecular Formula: C33H35F5N8O2
• Molecular Weight: 670.69 g/mol
• Exact Mass: 670.28
• IUPAC Name: 3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1CC(F)F
• InChI: InChI=1S/C33H35F5N8O2/c1-16-20(12-23(35)36)21(11-22(39)25(16)37)27-26(38)28-24-30(44-32(43-28)48-15-33-6-4-8-45(33)14-18(34)13-33)46(9-10-47-31(24)42-27)17(2)19-5-3-7-41-29(19)40/h3,5,7,11,17-18,23H,4,6,8-10,12-15,39H2,1-2H3,(H2,40,41)/t17-,18-,33+/m1/s1
• InChIKey: SAHQORUUQHWZRO-UBQSJUBBSA-N
• XLogP: 5.56
• TPSA: 128.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.69
LogP ≤ 5	5.56
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-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine (CID 171756639) is 3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine.

What is the SMILES notation for 3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1CC(F)F.

What is the InChIKey of 3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine?

The InChIKey is SAHQORUUQHWZRO-UBQSJUBBSA-N. The full InChI is InChI=1S/C33H35F5N8O2/c1-16-20(12-23(35)36)21(11-22(39)25(16)37)27-26(38)28-24-30(44-32(43-28)48-15-33-6-4-8-45(33)14-18(34)13-33)46(9-10-47-31(24)42-27)17(2)19-5-3-7-41-29(19)40/h3,5,7,11,17-18,23H,4,6,8-10,12-15,39H2,1-2H3,(H2,40,41)/t17-,18-,33+/m1/s1.

What are the key properties of 3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine?

3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine has a molecular weight of 670.69 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-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-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 171756639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).