6-[13-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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

C30H34F5N7O2 — CID 171472582

About 6-[13-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 171472582) has the molecular formula C30H34F5N7O2 and a molecular weight of 619.64 g/mol. Its IUPAC name is 6-[13-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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: 171472582
• Molecular Formula: C30H34F5N7O2
• Molecular Weight: 619.64 g/mol
• Exact Mass: 619.27
• IUPAC Name: 6-[13-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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: C=C1CN2CCC[C@@]2(COc2nc3c4c(c(F)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c4n2)OCCN3CCN(C)C)C1
• InChI: InChI=1S/C30H34F5N7O2/c1-16-13-29(6-5-7-42(29)14-16)15-44-28-38-25-20-26(43-11-10-41(27(20)39-28)9-8-40(3)4)23(32)19(22(25)31)24-21(30(33,34)35)17(2)12-18(36)37-24/h12H,1,5-11,13-15H2,2-4H3,(H2,36,37)/t29-/m0/s1
• InChIKey: NLUSYBZJDOBYKI-LJAQVGFWSA-N
• XLogP: 4.81
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[13-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 171472582) is 6-[13-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 C=C1CN2CCC[C@@]2(COc2nc3c4c(c(F)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c4n2)OCCN3CCN(C)C)C1.

What is the InChIKey of 6-[13-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 NLUSYBZJDOBYKI-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H34F5N7O2/c1-16-13-29(6-5-7-42(29)14-16)15-44-28-38-25-20-26(43-11-10-41(27(20)39-28)9-8-40(3)4)23(32)19(22(25)31)24-21(30(33,34)35)17(2)12-18(36)37-24/h12H,1,5-11,13-15H2,2-4H3,(H2,36,37)/t29-/m0/s1.

What are the key properties of 6-[13-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 619.64 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[13-[2-(dimethylamino)ethyl]-6,8-difluoro-3-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 171472582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).