1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone

C23H29FN4O — CID 70981243

IUPAC1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone
SMILESCC1(C)CN(C(=O)CN2CCN[C@H](CF)C2)c2cc(Cc3ccccc3)ncc21
InChIInChI=1S/C23H29FN4O/c1-23(2)16-28(22(29)15-27-9-8-25-19(12-24)14-27)21-11-18(26-13-20(21)23)10-17-6-4-3-5-7-17/h3-7,11,13,19,25H,8-10,12,14-16H2,1-2H3/t19-/m1/s1
InChIKeyIHRHKNGNWWICAY-LJQANCHMSA-N
MW396.51 g/mol
LogP2.54
Rot. Bonds5

About 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone

1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone (PubChem CID 70981243) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone
PubChem CID70981243
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone
SMILESCC1(C)CN(C(=O)CN2CCN[C@H](CF)C2)c2cc(Cc3ccccc3)ncc21
InChIInChI=1S/C23H29FN4O/c1-23(2)16-28(22(29)15-27-9-8-25-19(12-24)14-27)21-11-18(26-13-20(21)23)10-17-6-4-3-5-7-17/h3-7,11,13,19,25H,8-10,12,14-16H2,1-2H3/t19-/m1/s1
InChIKeyIHRHKNGNWWICAY-LJQANCHMSA-N
XLogP2.54
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone (CID 70981243) is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone is CC1(C)CN(C(=O)CN2CCN[C@H](CF)C2)c2cc(Cc3ccccc3)ncc21.
What is the InChIKey of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone?
The InChIKey is IHRHKNGNWWICAY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-23(2)16-28(22(29)15-27-9-8-25-19(12-24)14-27)21-11-18(26-13-20(21)23)10-17-6-4-3-5-7-17/h3-7,11,13,19,25H,8-10,12,14-16H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone?
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone has a molecular weight of 396.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(3S)-3-(fluoromethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 70981243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).