4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C29H29N9O — CID 163645889

IUPAC4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2CCCN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)CC2)cn1
InChIInChI=1S/C29H29N9O/c1-35-19-25(17-33-35)23-12-26(29-24(13-30)16-34-38(29)20-23)22-5-6-27(31-15-22)37-9-3-8-36(10-11-37)18-21-4-7-28(39-2)32-14-21/h4-7,12,14-17,19-20H,3,8-11,18H2,1-2H3
InChIKeyIIEOPFUEUQSIJW-UHFFFAOYSA-N
MW519.61 g/mol
LogP3.78
Rot. Bonds6

About 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 163645889) has the molecular formula C29H29N9O and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID163645889
Molecular FormulaC29H29N9O
Molecular Weight519.61 g/mol
Exact Mass519.25
IUPAC Name4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2CCCN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)CC2)cn1
InChIInChI=1S/C29H29N9O/c1-35-19-25(17-33-35)23-12-26(29-24(13-30)16-34-38(29)20-23)22-5-6-27(31-15-22)37-9-3-8-36(10-11-37)18-21-4-7-28(39-2)32-14-21/h4-7,12,14-17,19-20H,3,8-11,18H2,1-2H3
InChIKeyIIEOPFUEUQSIJW-UHFFFAOYSA-N
XLogP3.78
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 163645889) is 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2CCCN(c3ccc(-c4cc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)CC2)cn1.
What is the InChIKey of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is IIEOPFUEUQSIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O/c1-35-19-25(17-33-35)23-12-26(29-24(13-30)16-34-38(29)20-23)22-5-6-27(31-15-22)37-9-3-8-36(10-11-37)18-21-4-7-28(39-2)32-14-21/h4-7,12,14-17,19-20H,3,8-11,18H2,1-2H3.
What are the key properties of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 519.61 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 163645889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).