5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C20H19ClF2N4O3 — CID 164751156

IUPAC5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@H]1CC[C@H](c2cc(F)c(F)c(Cl)c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C20H19ClF2N4O3/c1-10-2-3-16(11-5-14(21)17(23)15(22)6-11)27(9-10)20(30)19(29)26-13-4-12(18(24)28)7-25-8-13/h4-8,10,16H,2-3,9H2,1H3,(H2,24,28)(H,26,29)/t10-,16+/m0/s1
InChIKeyRTOXZECZBYXKNB-MGPLVRAMSA-N
MW436.85 g/mol
LogP3.05
Rot. Bonds3

About 5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164751156) has the molecular formula C20H19ClF2N4O3 and a molecular weight of 436.85 g/mol. Its IUPAC name is 5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID164751156
Molecular FormulaC20H19ClF2N4O3
Molecular Weight436.85 g/mol
Exact Mass436.11
IUPAC Name5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@H]1CC[C@H](c2cc(F)c(F)c(Cl)c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C20H19ClF2N4O3/c1-10-2-3-16(11-5-14(21)17(23)15(22)6-11)27(9-10)20(30)19(29)26-13-4-12(18(24)28)7-25-8-13/h4-8,10,16H,2-3,9H2,1H3,(H2,24,28)(H,26,29)/t10-,16+/m0/s1
InChIKeyRTOXZECZBYXKNB-MGPLVRAMSA-N
XLogP3.05
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164751156) is 5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@H]1CC[C@H](c2cc(F)c(F)c(Cl)c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.
What is the InChIKey of 5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is RTOXZECZBYXKNB-MGPLVRAMSA-N. The full InChI is InChI=1S/C20H19ClF2N4O3/c1-10-2-3-16(11-5-14(21)17(23)15(22)6-11)27(9-10)20(30)19(29)26-13-4-12(18(24)28)7-25-8-13/h4-8,10,16H,2-3,9H2,1H3,(H2,24,28)(H,26,29)/t10-,16+/m0/s1.
What are the key properties of 5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 436.85 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164751156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).