[2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone

C27H27FN4O — CID 56665122

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1cnc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1
InChIInChI=1S/C27H27FN4O/c1-18-15-24-26(30-17-18)25(27(33)31-13-11-29-12-14-31)23(32(24)21-8-4-3-5-9-21)16-20-7-6-10-22(28)19(20)2/h3-10,15,17,29H,11-14,16H2,1-2H3
InChIKeyAZANXEBSVGOALY-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.42
Rot. Bonds4

About [2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone

[2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56665122) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56665122
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1cnc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1
InChIInChI=1S/C27H27FN4O/c1-18-15-24-26(30-17-18)25(27(33)31-13-11-29-12-14-31)23(32(24)21-8-4-3-5-9-21)16-20-7-6-10-22(28)19(20)2/h3-10,15,17,29H,11-14,16H2,1-2H3
InChIKeyAZANXEBSVGOALY-UHFFFAOYSA-N
XLogP4.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56665122) is [2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone is Cc1cnc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is AZANXEBSVGOALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-18-15-24-26(30-17-18)25(27(33)31-13-11-29-12-14-31)23(32(24)21-8-4-3-5-9-21)16-20-7-6-10-22(28)19(20)2/h3-10,15,17,29H,11-14,16H2,1-2H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 442.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-2-methylphenyl)methyl]-6-methyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56665122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).