4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

C28H30F7N7O2 — CID 176974489

About 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176974489) has the molecular formula C28H30F7N7O2 and a molecular weight of 629.58 g/mol. Its IUPAC name is 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 176974489
• Molecular Formula: C28H30F7N7O2
• Molecular Weight: 629.58 g/mol
• Exact Mass: 629.23
• IUPAC Name: 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: CC[C@H]1COc2nc(-c3cc(N)nc(C)c3C(F)(F)F)c(F)c3nc(OC[C@@]45CCCN4CC(F)C5)nc(c23)N1CC(F)F
• InChI: InChI=1S/C28H30F7N7O2/c1-3-15-11-43-25-19-23(21(32)22(38-25)16-7-18(36)37-13(2)20(16)28(33,34)35)39-26(40-24(19)42(15)10-17(30)31)44-12-27-5-4-6-41(27)9-14(29)8-27/h7,14-15,17H,3-6,8-12H2,1-2H3,(H2,36,37)/t14?,15-,27-/m0/s1
• InChIKey: DGYQOEQXWBBIGE-MKQUFGCESA-N
• XLogP: 5.33
• TPSA: 102.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 176974489) is 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is CC[C@H]1COc2nc(-c3cc(N)nc(C)c3C(F)(F)F)c(F)c3nc(OC[C@@]45CCCN4CC(F)C5)nc(c23)N1CC(F)F.

What is the InChIKey of 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is DGYQOEQXWBBIGE-MKQUFGCESA-N. The full InChI is InChI=1S/C28H30F7N7O2/c1-3-15-11-43-25-19-23(21(32)22(38-25)16-7-18(36)37-13(2)20(16)28(33,34)35)39-26(40-24(19)42(15)10-17(30)31)44-12-27-5-4-6-41(27)9-14(29)8-27/h7,14-15,17H,3-6,8-12H2,1-2H3,(H2,36,37)/t14?,15-,27-/m0/s1.

What are the key properties of 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 629.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(12S)-13-(2,2-difluoroethyl)-12-ethyl-6-fluoro-3-[[(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-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176974489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).