5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine

C29H30F5N9O2S — CID 171756688

About 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine

5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine (PubChem CID 171756688) has the molecular formula C29H30F5N9O2S and a molecular weight of 663.68 g/mol. Its IUPAC name is 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine.

Molecular Properties

• Compound Name: 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine
• PubChem CID: 171756688
• Molecular Formula: C29H30F5N9O2S
• Molecular Weight: 663.68 g/mol
• Exact Mass: 663.22
• IUPAC Name: 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine
• SMILES: Cc1cc(N)nc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N(C(C)c2scnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C29H30F5N9O2S/c1-13-8-16(35)38-21(18(13)29(32,33)34)22-19(31)20-17-25(41-27(40-20)45-11-28-4-3-5-42(28)10-15(30)9-28)43(6-7-44-26(17)39-22)14(2)23-24(36)37-12-46-23/h8,12,14-15H,3-7,9-11,36H2,1-2H3,(H2,35,38)/t14?,15-,28+/m1/s1
• InChIKey: ZWEMUJSGLKFSHM-GCQUHIDPSA-N
• XLogP: 5.09
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine?

The IUPAC name of 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine (CID 171756688) is 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine.

What is the SMILES notation for 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine?

The canonical SMILES for 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine is Cc1cc(N)nc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N(C(C)c2scnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine?

The InChIKey is ZWEMUJSGLKFSHM-GCQUHIDPSA-N. The full InChI is InChI=1S/C29H30F5N9O2S/c1-13-8-16(35)38-21(18(13)29(32,33)34)22-19(31)20-17-25(41-27(40-20)45-11-28-4-3-5-42(28)10-15(30)9-28)43(6-7-44-26(17)39-22)14(2)23-24(36)37-12-46-23/h8,12,14-15H,3-7,9-11,36H2,1-2H3,(H2,35,38)/t14?,15-,28+/m1/s1.

What are the key properties of 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine?

5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine has a molecular weight of 663.68 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-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]-1,3-thiazol-4-amine is sourced from PubChem (CID 171756688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).