4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine

C31H31F5N8O — CID 177213119

About 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine

4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine (PubChem CID 177213119) has the molecular formula C31H31F5N8O and a molecular weight of 626.63 g/mol. Its IUPAC name is 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine
• PubChem CID: 177213119
• Molecular Formula: C31H31F5N8O
• Molecular Weight: 626.63 g/mol
• Exact Mass: 626.25
• IUPAC Name: 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine
• SMILES: Cc1c(F)cc2[nH]ncc2c1-c1ncc2c(N3C[C@@H]4CC[C@](C=C(F)F)(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
• InChI: InChI=1S/C31H31F5N8O/c1-16-21(33)7-22-19(11-38-42-22)24(16)27-25(36)26-20(10-37-27)28(43-13-18-3-5-30(14-43,41-18)9-23(34)35)40-29(39-26)45-15-31-4-2-6-44(31)12-17(32)8-31/h7,9-11,17-18,41H,2-6,8,12-15H2,1H3,(H,38,42)/t17-,18+,30+,31+/m1/s1
• InChIKey: JKHQYHXYESDEBL-XWPLBGDZSA-N
• XLogP: 5.20
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine (CID 177213119) is 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine is Cc1c(F)cc2[nH]ncc2c1-c1ncc2c(N3C[C@@H]4CC[C@](C=C(F)F)(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.

What is the InChIKey of 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine?

The InChIKey is JKHQYHXYESDEBL-XWPLBGDZSA-N. The full InChI is InChI=1S/C31H31F5N8O/c1-16-21(33)7-22-19(11-38-42-22)24(16)27-25(36)26-20(10-37-27)28(43-13-18-3-5-30(14-43,41-18)9-23(34)35)40-29(39-26)45-15-31-4-2-6-44(31)12-17(32)8-31/h7,9-11,17-18,41H,2-6,8,12-15H2,1H3,(H,38,42)/t17-,18+,30+,31+/m1/s1.

What are the key properties of 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine?

4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine has a molecular weight of 626.63 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5S)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 177213119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).