(3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid

C37H33F2N7O5 — CID 164566436

About (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 164566436) has the molecular formula C37H33F2N7O5 and a molecular weight of 693.71 g/mol. Its IUPAC name is (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 164566436
• Molecular Formula: C37H33F2N7O5
• Molecular Weight: 693.71 g/mol
• Exact Mass: 693.25
• IUPAC Name: (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](C(=O)O)C7)cnc56)c4C)cccc32)cc(OC)c1C=O
• InChI: InChI=1S/C37H33F2N7O5/c1-20-24(25-7-5-9-30-26(25)16-41-46(30)23-13-31(50-2)27(19-47)32(14-23)51-3)6-4-8-28(20)42-35-33-29(43-36(44-35)34(38)39)12-21(15-40-33)17-45-11-10-22(18-45)37(48)49/h4-9,12-16,19,22,34H,10-11,17-18H2,1-3H3,(H,48,49)(H,42,43,44)/t22-/m1/s1
• InChIKey: HYHIEYAJYQKKAM-JOCHJYFZSA-N
• XLogP: 6.76
• TPSA: 144.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.71
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid (CID 164566436) is (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](C(=O)O)C7)cnc56)c4C)cccc32)cc(OC)c1C=O.

What is the InChIKey of (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is HYHIEYAJYQKKAM-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H33F2N7O5/c1-20-24(25-7-5-9-30-26(25)16-41-46(30)23-13-31(50-2)27(19-47)32(14-23)51-3)6-4-8-28(20)42-35-33-29(43-36(44-35)34(38)39)12-21(15-40-33)17-45-11-10-22(18-45)37(48)49/h4-9,12-16,19,22,34H,10-11,17-18H2,1-3H3,(H,48,49)(H,42,43,44)/t22-/m1/s1.

What are the key properties of (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 693.71 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164566436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).