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

C₂₉H₃₁F₄N₉O₂ — CID 171756756

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

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 171756756) has the molecular formula C₂₉H₃₁F₄N₉O₂ and a molecular weight of 613.62 g/mol. Its IUPAC name is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 171756756
• Molecular Formula: C₂₉H₃₁F₄N₉O₂
• Molecular Weight: 613.62 g/mol
• Exact Mass: 613.25
• IUPAC Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1nc(N)cc(-c2nc3c4c(nc(OC[C@@H]5CCCN5C)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C29H31F4N9O2/c1-14-21(29(31,32)33)18(12-19(34)37-14)23-22(30)24-20-26(40-28(39-24)44-13-16-6-5-9-41(16)3)42(10-11-43-27(20)38-23)15(2)17-7-4-8-36-25(17)35/h4,7-8,12,15-16H,5-6,9-11,13H2,1-3H3,(H2,34,37)(H2,35,36)/t15-,16+/m1/s1
• InChIKey: GJGHIDXNZWXQFG-CVEARBPZSA-N
• XLogP: 4.55
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.62
LogP ≤ 5	4.55
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-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 171756756) is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-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-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1nc(N)cc(-c2nc3c4c(nc(OC[C@@H]5CCCN5C)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-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is GJGHIDXNZWXQFG-CVEARBPZSA-N. The full InChI is InChI=1S/C29H31F4N9O2/c1-14-21(29(31,32)33)18(12-19(34)37-14)23-22(30)24-20-26(40-28(39-24)44-13-16-6-5-9-41(16)3)42(10-11-43-27(20)38-23)15(2)17-7-4-8-36-25(17)35/h4,7-8,12,15-16H,5-6,9-11,13H2,1-3H3,(H2,34,37)(H2,35,36)/t15-,16+/m1/s1.

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

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 613.62 g/mol, XLogP of 4.55, 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-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 171756756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171756756 — identifiers, structure, computed properties (public domain)

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