5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine

C29H34F4N8O2 — CID 170422509

About 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine

5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine (PubChem CID 170422509) has the molecular formula C29H34F4N8O2 and a molecular weight of 602.64 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine
• PubChem CID: 170422509
• Molecular Formula: C29H34F4N8O2
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.27
• IUPAC Name: 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine
• SMILES: Cc1nc(N)cc(-c2nc3c4c(nc(OCC56CCCN5C[C@H](F)C6)nc4c2F)NCC2NC2C[C@H](C)O3)c1CC(F)F
• InChI: InChI=1S/C29H34F4N8O2/c1-13-6-18-19(37-18)10-35-26-22-25(39-28(40-26)42-12-29-4-3-5-41(29)11-15(30)9-29)23(33)24(38-27(22)43-13)17-8-21(34)36-14(2)16(17)7-20(31)32/h8,13,15,18-20,37H,3-7,9-12H2,1-2H3,(H2,34,36)(H,35,39,40)/t13-,15+,18?,19?,29?/m0/s1
• InChIKey: IYCZHMCLSULNOK-CTEHLURTSA-N
• XLogP: 3.80
• TPSA: 133.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine?

The IUPAC name of 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine (CID 170422509) is 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine.

What is the SMILES notation for 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine?

The canonical SMILES for 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine is Cc1nc(N)cc(-c2nc3c4c(nc(OCC56CCCN5C[C@H](F)C6)nc4c2F)NCC2NC2C[C@H](C)O3)c1CC(F)F.

What is the InChIKey of 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine?

The InChIKey is IYCZHMCLSULNOK-CTEHLURTSA-N. The full InChI is InChI=1S/C29H34F4N8O2/c1-13-6-18-19(37-18)10-35-26-22-25(39-28(40-26)42-12-29-4-3-5-41(29)11-15(30)9-29)23(33)24(38-27(22)43-13)17-8-21(34)36-14(2)16(17)7-20(31)32/h8,13,15,18-20,37H,3-7,9-12H2,1-2H3,(H2,34,36)(H,35,39,40)/t13-,15+,18?,19?,29?/m0/s1.

What are the key properties of 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine?

5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine has a molecular weight of 602.64 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2-difluoroethyl)-4-[(8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.04,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-methylpyridin-2-amine is sourced from PubChem (CID 170422509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).