5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C21H25FN4O3 — CID 175632858

IUPAC5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CC[C@@H](C)CN1C(=O)C(=O)Nc1cncc(C(N)=O)c1
InChIInChI=1S/C21H25FN4O3/c1-4-16(22)7-6-14(3)18-8-5-13(2)12-26(18)21(29)20(28)25-17-9-15(19(23)27)10-24-11-17/h4,6-7,9-11,13,18H,3,5,8,12H2,1-2H3,(H2,23,27)(H,25,28)/b7-6-,16-4+/t13-,18+/m1/s1
InChIKeyPAODLDKMAGAEIY-RHBGXONFSA-N
MW400.45 g/mol
LogP2.73
Rot. Bonds5

About 5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 175632858) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID175632858
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CC[C@@H](C)CN1C(=O)C(=O)Nc1cncc(C(N)=O)c1
InChIInChI=1S/C21H25FN4O3/c1-4-16(22)7-6-14(3)18-8-5-13(2)12-26(18)21(29)20(28)25-17-9-15(19(23)27)10-24-11-17/h4,6-7,9-11,13,18H,3,5,8,12H2,1-2H3,(H2,23,27)(H,25,28)/b7-6-,16-4+/t13-,18+/m1/s1
InChIKeyPAODLDKMAGAEIY-RHBGXONFSA-N
XLogP2.73
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033075
5-[[2-[(2S,5R)-2-[(3E)-3-[(5E)-5-ethylidene-2-methyl-1,3-thiazol-4-ylidene]prop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033541
5-[[2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750550
5-[[2-[(5S)-5-methyl-2-pyridin-4-ylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033588
5-[[2-[(5S)-2-(4-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167034359
5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753165
5-[[2-[(2S,5R)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164752668
5-[[2-[(5S)-2-(3-chloro-5-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033517
5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750589
5-[[2-[(2S,5R)-5-methyl-2-[3-(methylamino)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164751359
5-[[2-[(2R,5S)-2-(3-chloro-4,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164751156
[4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
CID 164752749

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 175632858) is 5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C=C(/C=C\C(F)=C/C)[C@@H]1CC[C@@H](C)CN1C(=O)C(=O)Nc1cncc(C(N)=O)c1.
What is the InChIKey of 5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is PAODLDKMAGAEIY-RHBGXONFSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-4-16(22)7-6-14(3)18-8-5-13(2)12-26(18)21(29)20(28)25-17-9-15(19(23)27)10-24-11-17/h4,6-7,9-11,13,18H,3,5,8,12H2,1-2H3,(H2,23,27)(H,25,28)/b7-6-,16-4+/t13-,18+/m1/s1.
What are the key properties of 5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 175632858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).