2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C34H42FN11O3 — CID 176983221

About 2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 176983221) has the molecular formula C34H42FN11O3 and a molecular weight of 671.78 g/mol. Its IUPAC name is 2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 176983221
• Molecular Formula: C34H42FN11O3
• Molecular Weight: 671.78 g/mol
• Exact Mass: 671.35
• IUPAC Name: 2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCN(CCN3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)C1
• InChI: InChI=1S/C34H42FN11O3/c1-23(47)45-10-7-31-28(22-45)32(39-30-4-3-24(17-29(30)35)26-20-38-41(2)21-26)40-46(31)27-5-8-42(9-6-27)11-12-43-13-15-44(16-14-43)34-36-18-25(19-37-34)33(48)49/h3-4,17-21,27H,5-16,22H2,1-2H3,(H,39,40)(H,48,49)
• InChIKey: ULABMBYEAWVXJM-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 140.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.78
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 176983221) is 2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCN(CCN3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)C1.

What is the InChIKey of 2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is ULABMBYEAWVXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN11O3/c1-23(47)45-10-7-31-28(22-45)32(39-30-4-3-24(17-29(30)35)26-20-38-41(2)21-26)40-46(31)27-5-8-42(9-6-27)11-12-43-13-15-44(16-14-43)34-36-18-25(19-37-34)33(48)49/h3-4,17-21,27H,5-16,22H2,1-2H3,(H,39,40)(H,48,49).

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

2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 671.78 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[5-acetyl-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176983221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).