1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

C43H42F2N8O3 — CID 139551793

About 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 139551793) has the molecular formula C43H42F2N8O3 and a molecular weight of 756.86 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 139551793
• Molecular Formula: C43H42F2N8O3
• Molecular Weight: 756.86 g/mol
• Exact Mass: 756.33
• IUPAC Name: 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
• SMILES: Cc1c(Nc2nc(C(F)F)nc3cc(CN4CCC(C)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C43H42F2N8O3/c1-24-10-13-53(21-24)23-28-18-35-37(47-20-28)40(51-41(49-35)39(44)45)48-34-9-5-7-32(26(34)3)31-6-4-8-33(25(31)2)42-50-36-17-27(16-30(19-46)38(36)56-42)22-52-14-11-29(12-15-52)43(54)55/h4-9,16-18,20,24,29,39H,10-15,21-23H2,1-3H3,(H,54,55)(H,48,49,51)
• InChIKey: QIFGYWQDZGVQFR-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 144.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.86
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 139551793) is 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is Cc1c(Nc2nc(C(F)F)nc3cc(CN4CCC(C)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C.

What is the InChIKey of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?

The InChIKey is QIFGYWQDZGVQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F2N8O3/c1-24-10-13-53(21-24)23-28-18-35-37(47-20-28)40(51-41(49-35)39(44)45)48-34-9-5-7-32(26(34)3)31-6-4-8-33(25(31)2)42-50-36-17-27(16-30(19-46)38(36)56-42)22-52-14-11-29(12-15-52)43(54)55/h4-9,16-18,20,24,29,39H,10-15,21-23H2,1-3H3,(H,54,55)(H,48,49,51).

What are the key properties of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?

1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 756.86 g/mol, XLogP of 8.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139551793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).