6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

C25H27N5O3 — CID 146481813

IUPAC6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN(CCc3ccc4c(c3C)COC4=O)CC(C)O)cn2)ncc1C#N
InChIInChI=1S/C25H27N5O3/c1-16-8-24(27-11-21(16)9-26)30-14-19(10-28-30)13-29(12-17(2)31)7-6-20-4-5-22-23(18(20)3)15-33-25(22)32/h4-5,8,10-11,14,17,31H,6-7,12-13,15H2,1-3H3
InChIKeyOTVDDJQESTZCDV-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.85
Rot. Bonds8

About 6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 146481813) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID146481813
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN(CCc3ccc4c(c3C)COC4=O)CC(C)O)cn2)ncc1C#N
InChIInChI=1S/C25H27N5O3/c1-16-8-24(27-11-21(16)9-26)30-14-19(10-28-30)13-29(12-17(2)31)7-6-20-4-5-22-23(18(20)3)15-33-25(22)32/h4-5,8,10-11,14,17,31H,6-7,12-13,15H2,1-3H3
InChIKeyOTVDDJQESTZCDV-UHFFFAOYSA-N
XLogP2.85
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 146481813) is 6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-n2cc(CN(CCc3ccc4c(c3C)COC4=O)CC(C)O)cn2)ncc1C#N.
What is the InChIKey of 6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is OTVDDJQESTZCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16-8-24(27-11-21(16)9-26)30-14-19(10-28-30)13-29(12-17(2)31)7-6-20-4-5-22-23(18(20)3)15-33-25(22)32/h4-5,8,10-11,14,17,31H,6-7,12-13,15H2,1-3H3.
What are the key properties of 6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 146481813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).