[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone

C24H29FN4O2 — CID 53258776

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone
SMILESCCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2cnccc21
InChIInChI=1S/C24H29FN4O2/c1-2-31-12-11-29-16-21(20-15-27-8-5-23(20)29)24(30)28-9-6-18(7-10-28)19-13-17(14-26)3-4-22(19)25/h3-5,8,13,15-16,18H,2,6-7,9-12,14,26H2,1H3
InChIKeyZCKNEGWDEQJDQN-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.69
Rot. Bonds7

About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone (PubChem CID 53258776) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone
PubChem CID53258776
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone
SMILESCCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2cnccc21
InChIInChI=1S/C24H29FN4O2/c1-2-31-12-11-29-16-21(20-15-27-8-5-23(20)29)24(30)28-9-6-18(7-10-28)19-13-17(14-26)3-4-22(19)25/h3-5,8,13,15-16,18H,2,6-7,9-12,14,26H2,1H3
InChIKeyZCKNEGWDEQJDQN-UHFFFAOYSA-N
XLogP3.69
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone (CID 53258776) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone is CCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2cnccc21.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone?
The InChIKey is ZCKNEGWDEQJDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-2-31-12-11-29-16-21(20-15-27-8-5-23(20)29)24(30)28-9-6-18(7-10-28)19-13-17(14-26)3-4-22(19)25/h3-5,8,13,15-16,18H,2,6-7,9-12,14,26H2,1H3.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone has a molecular weight of 424.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone is sourced from PubChem (CID 53258776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).