1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone

C23H29FN4O2 — CID 155197292

IUPAC1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCC1CN(CC(=O)N2CC(C)(C)c3ncc(C(O)c4ccc(F)cc4)cc32)CCN1
InChIInChI=1S/C23H29FN4O2/c1-15-12-27(9-8-25-15)13-20(29)28-14-23(2,3)22-19(28)10-17(11-26-22)21(30)16-4-6-18(24)7-5-16/h4-7,10-11,15,21,25,30H,8-9,12-14H2,1-3H3
InChIKeyGFTCGTYYJBXZPA-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.22
Rot. Bonds4

About 1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone

1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone (PubChem CID 155197292) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
PubChem CID155197292
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCC1CN(CC(=O)N2CC(C)(C)c3ncc(C(O)c4ccc(F)cc4)cc32)CCN1
InChIInChI=1S/C23H29FN4O2/c1-15-12-27(9-8-25-15)13-20(29)28-14-23(2,3)22-19(28)10-17(11-26-22)21(30)16-4-6-18(24)7-5-16/h4-7,10-11,15,21,25,30H,8-9,12-14H2,1-3H3
InChIKeyGFTCGTYYJBXZPA-UHFFFAOYSA-N
XLogP2.22
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone (CID 155197292) is 1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is CC1CN(CC(=O)N2CC(C)(C)c3ncc(C(O)c4ccc(F)cc4)cc32)CCN1.
What is the InChIKey of 1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is GFTCGTYYJBXZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-15-12-27(9-8-25-15)13-20(29)28-14-23(2,3)22-19(28)10-17(11-26-22)21(30)16-4-6-18(24)7-5-16/h4-7,10-11,15,21,25,30H,8-9,12-14H2,1-3H3.
What are the key properties of 1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 412.51 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 155197292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).