4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H33F2N7 — CID 166966823

About 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 166966823) has the molecular formula C31H33F2N7 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 166966823
• Molecular Formula: C31H33F2N7
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.28
• IUPAC Name: 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CN1CCCC(c2cc(-c3ccc(N4CCN(Cc5c(F)cccc5F)CC4)nc3)c3c(C#N)cnn3c2)CC1
• InChI: InChI=1S/C31H33F2N7/c1-37-10-3-4-22(9-11-37)24-16-26(31-25(17-34)19-36-40(31)20-24)23-7-8-30(35-18-23)39-14-12-38(13-15-39)21-27-28(32)5-2-6-29(27)33/h2,5-8,16,18-20,22H,3-4,9-15,21H2,1H3
• InChIKey: JWKPFXHBIPPJSQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 63.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 166966823) is 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is CN1CCCC(c2cc(-c3ccc(N4CCN(Cc5c(F)cccc5F)CC4)nc3)c3c(C#N)cnn3c2)CC1.

What is the InChIKey of 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is JWKPFXHBIPPJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7/c1-37-10-3-4-22(9-11-37)24-16-26(31-25(17-34)19-36-40(31)20-24)23-7-8-30(35-18-23)39-14-12-38(13-15-39)21-27-28(32)5-2-6-29(27)33/h2,5-8,16,18-20,22H,3-4,9-15,21H2,1H3.

What are the key properties of 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 541.65 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylazepan-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 166966823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).