N-(3,3-difluorocyclohexyl)-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

C45H49F3N8O6 — CID 159449706

IUPACN-(3,3-difluorocyclohexyl)-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
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC4CCCC(F)(F)C4)c3c2)CC1.C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCc4cccc(F)c4)c3c2)CC1
InChIInChI=1S/C23H23FN4O3.C22H26F2N4O3/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;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/h2-5,10-11,13-14,17H,1,6-9,12H2,(H,25,26)(H,27,30);2,10,12-15H,1,3-9,11H2,(H,25,26)(H,27,30)
InChIKeyLTFFHUXAMQOYAO-UHFFFAOYSA-N
MW854.93 g/mol
LogP6.61
Rot. Bonds11

About N-(3,3-difluorocyclohexyl)-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

N-(3,3-difluorocyclohexyl)-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 159449706) has the molecular formula C45H49F3N8O6 and a molecular weight of 854.93 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;N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclohexyl)-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 CID159449706
Molecular FormulaC45H49F3N8O6
Molecular Weight854.93 g/mol
Exact Mass854.37
IUPAC NameN-(3,3-difluorocyclohexyl)-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
SMILESC=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NC4CCCC(F)(F)C4)c3c2)CC1.C=CC(=O)N1CCC(Oc2cnc3[nH]cc(C(=O)NCc4cccc(F)c4)c3c2)CC1
InChIInChI=1S/C23H23FN4O3.C22H26F2N4O3/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;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/h2-5,10-11,13-14,17H,1,6-9,12H2,(H,25,26)(H,27,30);2,10,12-15H,1,3-9,11H2,(H,25,26)(H,27,30)
InChIKeyLTFFHUXAMQOYAO-UHFFFAOYSA-N
XLogP6.61
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.93
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(3,3-difluorocyclohexyl)-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 with MolForge

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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;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-(3,3-difluorocyclohexyl)-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 (CID 159449706) is N-(3,3-difluorocyclohexyl)-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.
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;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-(3,3-difluorocyclohexyl)-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 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)NCc4cccc(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;N-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is LTFFHUXAMQOYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3.C22H26F2N4O3/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;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/h2-5,10-11,13-14,17H,1,6-9,12H2,(H,25,26)(H,27,30);2,10,12-15H,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-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 854.93 g/mol, XLogP of 6.61, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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;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 159449706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).