[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone

C22H28FN3O — CID 53160804

IUPAC[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc3c(n2C)CCN(Cc2ccc(F)cc2)C3)C1
InChIInChI=1S/C22H28FN3O/c1-16-4-3-10-26(13-16)22(27)21-12-18-15-25(11-9-20(18)24(21)2)14-17-5-7-19(23)8-6-17/h5-8,12,16H,3-4,9-11,13-15H2,1-2H3
InChIKeyUNIYSHWDRLJEGH-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.59
Rot. Bonds3

About [5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone

[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 53160804) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID53160804
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc3c(n2C)CCN(Cc2ccc(F)cc2)C3)C1
InChIInChI=1S/C22H28FN3O/c1-16-4-3-10-26(13-16)22(27)21-12-18-15-25(11-9-20(18)24(21)2)14-17-5-7-19(23)8-6-17/h5-8,12,16H,3-4,9-11,13-15H2,1-2H3
InChIKeyUNIYSHWDRLJEGH-UHFFFAOYSA-N
XLogP3.59
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone (CID 53160804) is [5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2cc3c(n2C)CCN(Cc2ccc(F)cc2)C3)C1.
What is the InChIKey of [5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is UNIYSHWDRLJEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-16-4-3-10-26(13-16)22(27)21-12-18-15-25(11-9-20(18)24(21)2)14-17-5-7-19(23)8-6-17/h5-8,12,16H,3-4,9-11,13-15H2,1-2H3.
What are the key properties of [5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone?
[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 369.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 53160804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).