4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid

C30H37FN10O3 — CID 118140428

About 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid

4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 118140428) has the molecular formula C30H37FN10O3 and a molecular weight of 604.69 g/mol. Its IUPAC name is 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid
• PubChem CID: 118140428
• Molecular Formula: C30H37FN10O3
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.30
• IUPAC Name: 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid
• SMILES: N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(CC4CCN(C(=O)O)CC4)CC3)c2F)C1
• InChI: InChI=1S/C30H37FN10O3/c31-26-28(34-22-4-3-10-40(20-22)25(42)6-9-32)35-27(23-18-33-41-11-2-1-5-24(23)41)36-29(26)38-16-14-37(15-17-38)19-21-7-12-39(13-8-21)30(43)44/h1-2,5,11,18,21-22H,3-4,6-8,10,12-17,19-20H2,(H,43,44)(H,34,35,36)/t22-/m1/s1
• InChIKey: ITIXOPASRPBDBK-JOCHJYFZSA-N
• XLogP: 2.76
• TPSA: 146.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid (CID 118140428) is 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(CC4CCN(C(=O)O)CC4)CC3)c2F)C1.

What is the InChIKey of 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?

The InChIKey is ITIXOPASRPBDBK-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H37FN10O3/c31-26-28(34-22-4-3-10-40(20-22)25(42)6-9-32)35-27(23-18-33-41-11-2-1-5-24(23)41)36-29(26)38-16-14-37(15-17-38)19-21-7-12-39(13-8-21)30(43)44/h1-2,5,11,18,21-22H,3-4,6-8,10,12-17,19-20H2,(H,43,44)(H,34,35,36)/t22-/m1/s1.

What are the key properties of 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?

4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 604.69 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118140428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).