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

C22H26F2N4O3 — CID 122673899

IUPACN-(3,3-difluorocyclohexyl)-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)NC4CCCC(F)(F)C4)c3c2)CC1
InChIInChI=1S/C22H26F2N4O3/c1-2-19(29)28-8-5-15(6-9-28)31-16-10-17-18(13-26-20(17)25-12-16)21(30)27-14-4-3-7-22(23,24)11-14/h2,10,12-15H,1,3-9,11H2,(H,25,26)(H,27,30)
InChIKeyPZUIMDYIXNUSML-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.43
Rot. Bonds5

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

N-(3,3-difluorocyclohexyl)-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 122673899) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is N-(3,3-difluorocyclohexyl)-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclohexyl)-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID122673899
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC NameN-(3,3-difluorocyclohexyl)-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)NC4CCCC(F)(F)C4)c3c2)CC1
InChIInChI=1S/C22H26F2N4O3/c1-2-19(29)28-8-5-15(6-9-28)31-16-10-17-18(13-26-20(17)25-12-16)21(30)27-14-4-3-7-22(23,24)11-14/h2,10,12-15H,1,3-9,11H2,(H,25,26)(H,27,30)
InChIKeyPZUIMDYIXNUSML-UHFFFAOYSA-N
XLogP3.43
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.43
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-(3,3-difluorocyclohexyl)-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-(3,3-difluorocyclohexyl)-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 122673899) is N-(3,3-difluorocyclohexyl)-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclohexyl)-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclohexyl)-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)NC4CCCC(F)(F)C4)c3c2)CC1.
What is the InChIKey of N-(3,3-difluorocyclohexyl)-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is PZUIMDYIXNUSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O3/c1-2-19(29)28-8-5-15(6-9-28)31-16-10-17-18(13-26-20(17)25-12-16)21(30)27-14-4-3-7-22(23,24)11-14/h2,10,12-15H,1,3-9,11H2,(H,25,26)(H,27,30).
What are the key properties of N-(3,3-difluorocyclohexyl)-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-(3,3-difluorocyclohexyl)-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclohexyl)-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 122673899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).