N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide

C19H25F2N3O3 — CID 142307575

IUPACN-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide
SMILESC/C=C(F)\C(OCC(=O)C(CCCCN)NC(=O)c1cccnc1)=C(/C)F
InChIInChI=1S/C19H25F2N3O3/c1-3-15(21)18(13(2)20)27-12-17(25)16(8-4-5-9-22)24-19(26)14-7-6-10-23-11-14/h3,6-7,10-11,16H,4-5,8-9,12,22H2,1-2H3,(H,24,26)/b15-3+,18-13-
InChIKeyWLCUSWBHIAXKLO-ZRPAMRBDSA-N
MW381.42 g/mol
LogP2.97
Rot. Bonds11

About N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide

N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide (PubChem CID 142307575) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide
PubChem CID142307575
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC NameN-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide
SMILESC/C=C(F)\C(OCC(=O)C(CCCCN)NC(=O)c1cccnc1)=C(/C)F
InChIInChI=1S/C19H25F2N3O3/c1-3-15(21)18(13(2)20)27-12-17(25)16(8-4-5-9-22)24-19(26)14-7-6-10-23-11-14/h3,6-7,10-11,16H,4-5,8-9,12,22H2,1-2H3,(H,24,26)/b15-3+,18-13-
InChIKeyWLCUSWBHIAXKLO-ZRPAMRBDSA-N
XLogP2.97
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 158713062
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate
CID 160752070
N-[6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide
CID 155128782
N-[(3S)-6-(diaminomethylideneamino)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]pyridine-3-carboxamide
CID 155128781
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide
CID 158855501
N-(4-amino-1-methoxybutan-2-yl)pyridine-3-carboxamide
CID 106152616
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-(3-fluoropropoxy)benzamide;N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-4-carboxamide
CID 142307586
tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 155140365
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357

Frequently Asked Questions

What is the IUPAC name of N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide (CID 142307575) is N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide is C/C=C(F)\C(OCC(=O)C(CCCCN)NC(=O)c1cccnc1)=C(/C)F.
What is the InChIKey of N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide?
The InChIKey is WLCUSWBHIAXKLO-ZRPAMRBDSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c1-3-15(21)18(13(2)20)27-12-17(25)16(8-4-5-9-22)24-19(26)14-7-6-10-23-11-14/h3,6-7,10-11,16H,4-5,8-9,12,22H2,1-2H3,(H,24,26)/b15-3+,18-13-.
What are the key properties of N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide?
N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide has a molecular weight of 381.42 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142307575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).