3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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

C30H30F6N8O2 — CID 171756792

About 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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 171756792) has the molecular formula C30H30F6N8O2 and a molecular weight of 648.61 g/mol. Its IUPAC name is 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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: 171756792
• Molecular Formula: C30H30F6N8O2
• Molecular Weight: 648.61 g/mol
• Exact Mass: 648.24
• IUPAC Name: 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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@@H]5CCCN5C)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C30H30F6N8O2/c1-13-19(30(34,35)36)17(21(32)23(37)20(13)31)24-22(33)25-18-27(42-29(41-25)46-12-15-6-5-9-43(15)3)44(10-11-45-28(18)40-24)14(2)16-7-4-8-39-26(16)38/h4,7-8,14-15H,5-6,9-12,37H2,1-3H3,(H2,38,39)/t14-,15+/m1/s1
• InChIKey: ASJHGAUKYIFYDN-CABCVRRESA-N
• XLogP: 5.43
• TPSA: 128.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.61
LogP ≤ 5	5.43
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-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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 171756792) is 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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@@H]5CCCN5C)nc4c2F)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-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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 ASJHGAUKYIFYDN-CABCVRRESA-N. The full InChI is InChI=1S/C30H30F6N8O2/c1-13-19(30(34,35)36)17(21(32)23(37)20(13)31)24-22(33)25-18-27(42-29(41-25)46-12-15-6-5-9-43(15)3)44(10-11-45-28(18)40-24)14(2)16-7-4-8-39-26(16)38/h4,7-8,14-15H,5-6,9-12,37H2,1-3H3,(H2,38,39)/t14-,15+/m1/s1.

What are the key properties of 3-[(1R)-1-[7-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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 648.61 g/mol, XLogP of 5.43, 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-fluoro-3-[[(2S)-1-methylpyrrolidin-2-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 171756792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).