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

C19H21F3N4O3 — CID 122673950

IUPAC5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCCC(F)(F)F)c3c2)CC1
InChIInChI=1S/C19H21F3N4O3/c1-2-16(27)26-7-3-12(4-8-26)29-13-9-14-15(11-25-17(14)24-10-13)18(28)23-6-5-19(20,21)22/h2,9-12H,1,3-8H2,(H,23,28)(H,24,25)
InChIKeyMCKBZAMFPSEVIC-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.80
Rot. Bonds6

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

5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 122673950) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID122673950
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCCC(F)(F)F)c3c2)CC1
InChIInChI=1S/C19H21F3N4O3/c1-2-16(27)26-7-3-12(4-8-26)29-13-9-14-15(11-25-17(14)24-10-13)18(28)23-6-5-19(20,21)22/h2,9-12H,1,3-8H2,(H,23,28)(H,24,25)
InChIKeyMCKBZAMFPSEVIC-UHFFFAOYSA-N
XLogP2.80
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.80
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 5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 122673950) is 5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCCC(F)(F)F)c3c2)CC1.
What is the InChIKey of 5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is MCKBZAMFPSEVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-2-16(27)26-7-3-12(4-8-26)29-13-9-14-15(11-25-17(14)24-10-13)18(28)23-6-5-19(20,21)22/h2,9-12H,1,3-8H2,(H,23,28)(H,24,25).
What are the key properties of 5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-prop-2-enoylpiperidin-4-yl)oxy-N-(3,3,3-trifluoropropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 122673950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).