N-benzyl-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

C45H50F2N8O6 — CID 122673897

IUPACN-benzyl-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
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC4CCCC(F)(F)C4)c3c2)CC1.C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCc4ccccc4)c3c2)CC1
InChIInChI=1S/C23H24N4O3.C22H26F2N4O3/c1-2-21(28)27-10-8-17(9-11-27)30-18-12-19-20(15-25-22(19)24-14-18)23(29)26-13-16-6-4-3-5-7-16;1-2-19(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/h2-7,12,14-15,17H,1,8-11,13H2,(H,24,25)(H,26,29);2,10,12-15H,1,3-9,11H2,(H,25,26)(H,27,30)
InChIKeyHQKDPAPKTVITQC-UHFFFAOYSA-N
MW836.94 g/mol
LogP6.48
Rot. Bonds11

About N-benzyl-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

N-benzyl-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 122673897) has the molecular formula C45H50F2N8O6 and a molecular weight of 836.94 g/mol. Its IUPAC name is N-benzyl-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.

Molecular Properties

Compound NameN-benzyl-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 CID122673897
Molecular FormulaC45H50F2N8O6
Molecular Weight836.94 g/mol
Exact Mass836.38
IUPAC NameN-benzyl-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
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC4CCCC(F)(F)C4)c3c2)CC1.C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCc4ccccc4)c3c2)CC1
InChIInChI=1S/C23H24N4O3.C22H26F2N4O3/c1-2-21(28)27-10-8-17(9-11-27)30-18-12-19-20(15-25-22(19)24-14-18)23(29)26-13-16-6-4-3-5-7-16;1-2-19(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/h2-7,12,14-15,17H,1,8-11,13H2,(H,24,25)(H,26,29);2,10,12-15H,1,3-9,11H2,(H,25,26)(H,27,30)
InChIKeyHQKDPAPKTVITQC-UHFFFAOYSA-N
XLogP6.48
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.94
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-benzyl-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 with MolForge

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Related Compounds

4-Morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50992288
US9809574, Example 633
CID 121453238
N-(((2S,5R)-5-((5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)tetrahydro-2H-pyran-2-yl)methyl)acetamide
CID 134282886
N-((S)-1-((2S,5R)-5-((5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)tetrahydro-2H-pyran-2-yl)ethyl)acetamide
CID 134283570
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
CID 5495821
N-[[3-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 132349870
2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-N-(2-morpholin-4-yl-1-phenylethyl)pyridine-3-carboxamide
CID 16223219
3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide
CID 57383020
3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide
CID 57383021
3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide
CID 58087110
N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]morpholine-4-carboxamide
CID 58087592
1-(1-benzylpyrrolidin-3-yl)-3-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-ethylurea
CID 58087889

Frequently Asked Questions

What is the IUPAC name of N-benzyl-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?
The IUPAC name of N-benzyl-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 (CID 122673897) is N-benzyl-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.
What is the SMILES notation for N-benzyl-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?
The canonical SMILES for N-benzyl-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 is C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC4CCCC(F)(F)C4)c3c2)CC1.C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCc4ccccc4)c3c2)CC1.
What is the InChIKey of N-benzyl-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?
The InChIKey is HQKDPAPKTVITQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.C22H26F2N4O3/c1-2-21(28)27-10-8-17(9-11-27)30-18-12-19-20(15-25-22(19)24-14-18)23(29)26-13-16-6-4-3-5-7-16;1-2-19(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/h2-7,12,14-15,17H,1,8-11,13H2,(H,24,25)(H,26,29);2,10,12-15H,1,3-9,11H2,(H,25,26)(H,27,30).
What are the key properties of N-benzyl-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?
N-benzyl-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 836.94 g/mol, XLogP of 6.48, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-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 is sourced from PubChem (CID 122673897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).