6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile

C30H29ClF2N8O2 — CID 169184498

About 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile

6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile (PubChem CID 169184498) has the molecular formula C30H29ClF2N8O2 and a molecular weight of 607.07 g/mol. Its IUPAC name is 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile
• PubChem CID: 169184498
• Molecular Formula: C30H29ClF2N8O2
• Molecular Weight: 607.07 g/mol
• Exact Mass: 606.21
• IUPAC Name: 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile
• SMILES: Cc1c(Cl)cc2[nH]nc(C#N)c2c1-c1ncc2c(N3CC4CCC(C3)O4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
• InChI: InChI=1S/C30H29ClF2N8O2/c1-15-20(31)7-21-24(22(9-34)39-38-21)23(15)27-25(33)26-19(10-35-27)28(40-12-17-3-4-18(13-40)43-17)37-29(36-26)42-14-30-5-2-6-41(30)11-16(32)8-30/h7,10,16-18H,2-6,8,11-14H2,1H3,(H,38,39)/t16-,17?,18?,30+/m1/s1
• InChIKey: HGROLPQGOOLVFE-LHYUMIIMSA-N
• XLogP: 4.86
• TPSA: 116.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.07
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile?

The IUPAC name of 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile (CID 169184498) is 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile is Cc1c(Cl)cc2[nH]nc(C#N)c2c1-c1ncc2c(N3CC4CCC(C3)O4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.

What is the InChIKey of 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile?

The InChIKey is HGROLPQGOOLVFE-LHYUMIIMSA-N. The full InChI is InChI=1S/C30H29ClF2N8O2/c1-15-20(31)7-21-24(22(9-34)39-38-21)23(15)27-25(33)26-19(10-35-27)28(40-12-17-3-4-18(13-40)43-17)37-29(36-26)42-14-30-5-2-6-41(30)11-16(32)8-30/h7,10,16-18H,2-6,8,11-14H2,1H3,(H,38,39)/t16-,17?,18?,30+/m1/s1.

What are the key properties of 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile?

6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile has a molecular weight of 607.07 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-methyl-1H-indazole-3-carbonitrile is sourced from PubChem (CID 169184498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).