3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine

C37H37ClF3N9O2 — CID 176974485

About 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine

3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine (PubChem CID 176974485) has the molecular formula C37H37ClF3N9O2 and a molecular weight of 732.21 g/mol. Its IUPAC name is 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
• PubChem CID: 176974485
• Molecular Formula: C37H37ClF3N9O2
• Molecular Weight: 732.21 g/mol
• Exact Mass: 731.27
• IUPAC Name: 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
• SMILES: CC(c1cc(F)cnc1N)N1c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c(F)c(-c4c(C5CC56CC6)c(Cl)cc5[nH]ncc45)nc(c23)OC[C@@H]1C
• InChI: InChI=1S/C37H37ClF3N9O2/c1-17-15-51-34-28-31(29(41)30(45-34)26-22-13-44-48-25(22)9-24(38)27(26)23-11-36(23)5-6-36)46-35(52-16-37-4-3-7-49(37)14-20(40)10-37)47-33(28)50(17)18(2)21-8-19(39)12-43-32(21)42/h8-9,12-13,17-18,20,23H,3-7,10-11,14-16H2,1-2H3,(H2,42,43)(H,44,48)/t17-,18?,20?,23?,37-/m0/s1
• InChIKey: KDOMGGGRUIDUSW-WPFBJSBXSA-N
• XLogP: 7.05
• TPSA: 131.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.21
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The IUPAC name of 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine (CID 176974485) is 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine.

What is the SMILES notation for 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The canonical SMILES for 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine is CC(c1cc(F)cnc1N)N1c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c(F)c(-c4c(C5CC56CC6)c(Cl)cc5[nH]ncc45)nc(c23)OC[C@@H]1C.

What is the InChIKey of 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The InChIKey is KDOMGGGRUIDUSW-WPFBJSBXSA-N. The full InChI is InChI=1S/C37H37ClF3N9O2/c1-17-15-51-34-28-31(29(41)30(45-34)26-22-13-44-48-25(22)9-24(38)27(26)23-11-36(23)5-6-36)46-35(52-16-37-4-3-7-49(37)14-20(40)10-37)47-33(28)50(17)18(2)21-8-19(39)12-43-32(21)42/h8-9,12-13,17-18,20,23H,3-7,10-11,14-16H2,1-2H3,(H2,42,43)(H,44,48)/t17-,18?,20?,23?,37-/m0/s1.

What are the key properties of 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine has a molecular weight of 732.21 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(12S)-7-(6-chloro-5-spiro[2.2]pentan-2-yl-1H-indazol-4-yl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine is sourced from PubChem (CID 176974485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).