N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide

C19H22F3N5O3S — CID 134466777

IUPACN-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide
SMILESCCSc1cc(C2(C#N)CC2)cnc1C(=O)N(C)/C(OC)=C(N)/C=C(\NO)C(F)(F)F
InChIInChI=1S/C19H22F3N5O3S/c1-4-31-13-7-11(18(10-23)5-6-18)9-25-15(13)16(28)27(2)17(30-3)12(24)8-14(26-29)19(20,21)22/h7-9,26,29H,4-6,24H2,1-3H3/b14-8-,17-12+
InChIKeyYNLXIGYPNPHQDL-MCPRKVKSSA-N
MW457.48 g/mol
LogP3.02
Rot. Bonds8

About N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide

N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide (PubChem CID 134466777) has the molecular formula C19H22F3N5O3S and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide
PubChem CID134466777
Molecular FormulaC19H22F3N5O3S
Molecular Weight457.48 g/mol
Exact Mass457.14
IUPAC NameN-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide
SMILESCCSc1cc(C2(C#N)CC2)cnc1C(=O)N(C)/C(OC)=C(N)/C=C(\NO)C(F)(F)F
InChIInChI=1S/C19H22F3N5O3S/c1-4-31-13-7-11(18(10-23)5-6-18)9-25-15(13)16(28)27(2)17(30-3)12(24)8-14(26-29)19(20,21)22/h7-9,26,29H,4-6,24H2,1-3H3/b14-8-,17-12+
InChIKeyYNLXIGYPNPHQDL-MCPRKVKSSA-N
XLogP3.02
TPSA124.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide?
The IUPAC name of N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide (CID 134466777) is N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide is CCSc1cc(C2(C#N)CC2)cnc1C(=O)N(C)/C(OC)=C(N)/C=C(\NO)C(F)(F)F.
What is the InChIKey of N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide?
The InChIKey is YNLXIGYPNPHQDL-MCPRKVKSSA-N. The full InChI is InChI=1S/C19H22F3N5O3S/c1-4-31-13-7-11(18(10-23)5-6-18)9-25-15(13)16(28)27(2)17(30-3)12(24)8-14(26-29)19(20,21)22/h7-9,26,29H,4-6,24H2,1-3H3/b14-8-,17-12+.
What are the key properties of N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide?
N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-2-amino-5,5,5-trifluoro-4-(hydroxyamino)-1-methoxypenta-1,3-dienyl]-5-(1-cyanocyclopropyl)-3-ethylsulfanyl-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 134466777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).