(3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C42H44F2N8O5 — CID 164566371

About (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 164566371) has the molecular formula C42H44F2N8O5 and a molecular weight of 778.86 g/mol. Its IUPAC name is (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 164566371
• Molecular Formula: C42H44F2N8O5
• Molecular Weight: 778.86 g/mol
• Exact Mass: 778.34
• IUPAC Name: (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1CN1CC[C@@](C)(C(=O)O)C1
• InChI: InChI=1S/C42H44F2N8O5/c1-24-28(7-5-9-32(24)47-39-37-33(48-40(49-39)38(43)44)15-25(18-45-37)20-50-13-11-27(53)21-50)29-8-6-10-34-30(29)19-46-52(34)26-16-35(56-3)31(36(17-26)57-4)22-51-14-12-42(2,23-51)41(54)55/h5-10,15-19,27,38,53H,11-14,20-23H2,1-4H3,(H,54,55)(H,47,48,49)/t27-,42-/m1/s1
• InChIKey: VLOSSHMFCRLLNW-OFYFZUATSA-N
• XLogP: 6.90
• TPSA: 150.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.86
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 164566371) is (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1CN1CC[C@@](C)(C(=O)O)C1.

What is the InChIKey of (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

The InChIKey is VLOSSHMFCRLLNW-OFYFZUATSA-N. The full InChI is InChI=1S/C42H44F2N8O5/c1-24-28(7-5-9-32(24)47-39-37-33(48-40(49-39)38(43)44)15-25(18-45-37)20-50-13-11-27(53)21-50)29-8-6-10-34-30(29)19-46-52(34)26-16-35(56-3)31(36(17-26)57-4)22-51-14-12-42(2,23-51)41(54)55/h5-10,15-19,27,38,53H,11-14,20-23H2,1-4H3,(H,54,55)(H,47,48,49)/t27-,42-/m1/s1.

What are the key properties of (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

(3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 778.86 g/mol, XLogP of 6.90, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164566371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).