N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C23H23FN4O3 — CID 122673951

IUPACN-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCc4cccc(F)c4)c3c2)CC1
InChIInChI=1S/C23H23FN4O3/c1-2-21(29)28-8-6-17(7-9-28)31-18-11-19-20(14-26-22(19)25-13-18)23(30)27-12-15-4-3-5-16(24)10-15/h2-5,10-11,13-14,17H,1,6-9,12H2,(H,25,26)(H,27,30)
InChIKeyMKIFSFNJROKCGS-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.19
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 122673951) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID122673951
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCc4cccc(F)c4)c3c2)CC1
InChIInChI=1S/C23H23FN4O3/c1-2-21(29)28-8-6-17(7-9-28)31-18-11-19-20(14-26-22(19)25-13-18)23(30)27-12-15-4-3-5-16(24)10-15/h2-5,10-11,13-14,17H,1,6-9,12H2,(H,25,26)(H,27,30)
InChIKeyMKIFSFNJROKCGS-UHFFFAOYSA-N
XLogP3.19
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 122673951) is N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCc4cccc(F)c4)c3c2)CC1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is MKIFSFNJROKCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-2-21(29)28-8-6-17(7-9-28)31-18-11-19-20(14-26-22(19)25-13-18)23(30)27-12-15-4-3-5-16(24)10-15/h2-5,10-11,13-14,17H,1,6-9,12H2,(H,25,26)(H,27,30).
What are the key properties of N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 122673951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).