2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid

C40H50F2N10O3 — CID 176983855

About 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 176983855) has the molecular formula C40H50F2N10O3 and a molecular weight of 756.90 g/mol. Its IUPAC name is 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 176983855
• Molecular Formula: C40H50F2N10O3
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.40
• IUPAC Name: 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC3C(C)CN(c4ncc(C(=O)O)cn4)CC3C)CC2)C1
• InChI: InChI=1S/C40H50F2N10O3/c1-24-19-50(40-43-16-28(17-44-40)39(54)55)20-25(2)33(24)22-48-11-7-30(8-12-48)52-35-9-13-49(26(3)53)23-34(35)38(46-52)51-10-5-6-27-14-31(29-18-45-47(4)21-29)32(37(41)42)15-36(27)51/h14-18,21,24-25,30,33,37H,5-13,19-20,22-23H2,1-4H3,(H,54,55)
• InChIKey: VYJKEUXSFPFULR-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 128.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.90
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid (CID 176983855) is 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC3C(C)CN(c4ncc(C(=O)O)cn4)CC3C)CC2)C1.

What is the InChIKey of 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is VYJKEUXSFPFULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F2N10O3/c1-24-19-50(40-43-16-28(17-44-40)39(54)55)20-25(2)33(24)22-48-11-7-30(8-12-48)52-35-9-13-49(26(3)53)23-34(35)38(46-52)51-10-5-6-27-14-31(29-18-45-47(4)21-29)32(37(41)42)15-36(27)51/h14-18,21,24-25,30,33,37H,5-13,19-20,22-23H2,1-4H3,(H,54,55).

What are the key properties of 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid?

2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 756.90 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176983855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).