4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile

C27H29N5 — CID 166906068

IUPAC4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile
SMILESC=C1CCc2c1ccc([C@@H]1CN(CC3=CCC(c4cc(C)c(C#N)cn4)=N3)CCN1)c2C
InChIInChI=1S/C27H29N5/c1-17-4-6-23-19(3)24(8-7-22(17)23)27-16-32(11-10-29-27)15-21-5-9-25(31-21)26-12-18(2)20(13-28)14-30-26/h5,7-8,12,14,27,29H,1,4,6,9-11,15-16H2,2-3H3/t27-/m0/s1
InChIKeyPEJAQQHLMUTBLE-MHZLTWQESA-N
MW423.56 g/mol
LogP4.25
Rot. Bonds4

About 4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile

4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile (PubChem CID 166906068) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile
PubChem CID166906068
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile
SMILESC=C1CCc2c1ccc([C@@H]1CN(CC3=CCC(c4cc(C)c(C#N)cn4)=N3)CCN1)c2C
InChIInChI=1S/C27H29N5/c1-17-4-6-23-19(3)24(8-7-22(17)23)27-16-32(11-10-29-27)15-21-5-9-25(31-21)26-12-18(2)20(13-28)14-30-26/h5,7-8,12,14,27,29H,1,4,6,9-11,15-16H2,2-3H3/t27-/m0/s1
InChIKeyPEJAQQHLMUTBLE-MHZLTWQESA-N
XLogP4.25
TPSA64.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile (CID 166906068) is 4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile is C=C1CCc2c1ccc([C@@H]1CN(CC3=CCC(c4cc(C)c(C#N)cn4)=N3)CCN1)c2C.
What is the InChIKey of 4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile?
The InChIKey is PEJAQQHLMUTBLE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29N5/c1-17-4-6-23-19(3)24(8-7-22(17)23)27-16-32(11-10-29-27)15-21-5-9-25(31-21)26-12-18(2)20(13-28)14-30-26/h5,7-8,12,14,27,29H,1,4,6,9-11,15-16H2,2-3H3/t27-/m0/s1.
What are the key properties of 4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile?
4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile has a molecular weight of 423.56 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[5-[[(3R)-3-(4-methyl-1-methylidene-2,3-dihydroinden-5-yl)piperazin-1-yl]methyl]-3H-pyrrol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166906068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).