2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide

C20H21F4N3O3 — CID 163579138

IUPAC2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide
SMILESCC1C(F)=C(OCCNC(=O)c2ccnc(NC(=O)C3CC3)c2)C=CC1C(F)(F)F
InChIInChI=1S/C20H21F4N3O3/c1-11-14(20(22,23)24)4-5-15(17(11)21)30-9-8-26-18(28)13-6-7-25-16(10-13)27-19(29)12-2-3-12/h4-7,10-12,14H,2-3,8-9H2,1H3,(H,26,28)(H,25,27,29)
InChIKeyGGBBFHDYZMXOJS-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.74
Rot. Bonds7

About 2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide

2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide (PubChem CID 163579138) has the molecular formula C20H21F4N3O3 and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide
PubChem CID163579138
Molecular FormulaC20H21F4N3O3
Molecular Weight427.40 g/mol
Exact Mass427.15
IUPAC Name2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide
SMILESCC1C(F)=C(OCCNC(=O)c2ccnc(NC(=O)C3CC3)c2)C=CC1C(F)(F)F
InChIInChI=1S/C20H21F4N3O3/c1-11-14(20(22,23)24)4-5-15(17(11)21)30-9-8-26-18(28)13-6-7-25-16(10-13)27-19(29)12-2-3-12/h4-7,10-12,14H,2-3,8-9H2,1H3,(H,26,28)(H,25,27,29)
InChIKeyGGBBFHDYZMXOJS-UHFFFAOYSA-N
XLogP3.74
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropanecarbonylamino)-N-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyridine-4-carboxamide
CID 138997636
2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]pyridine-4-carboxamide;N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 155408184
N-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
CID 142503787
2-(cyclopropanecarbonylamino)-N-[3-[(4-fluorobenzoyl)amino]propyl]pyridine-4-carboxamide
CID 138989575
2-(cyclopropanecarbonylamino)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67509417
2-(cyclopropanecarbonylamino)-N-[2-(furan-2-carbonylamino)ethyl]pyridine-4-carboxamide
CID 138989560
N-[2-(cyclopropanecarbonylamino)ethyl]-2-fluoropyridine-4-carboxamide
CID 115598986
2-(cyclopropanecarbonylamino)-N-(6-fluoro-5-methyl-3-pyridinyl)pyridine-4-carboxamide
CID 118071000
2-(cycloheptylamino)-N-[2-(4-methoxyphenoxy)ethyl]pyridine-4-carboxamide
CID 109174903
2-(cyclohexylamino)-N-[2-(4-methoxyphenoxy)ethyl]pyridine-4-carboxamide
CID 109166348
N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
CID 142503798
2-(cyclopropanecarbonylamino)-N-[5-(5,6-difluoro-3,4-dihydropyridin-4-yl)-3-pyridinyl]pyridine-4-carboxamide
CID 144842707

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide (CID 163579138) is 2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide is CC1C(F)=C(OCCNC(=O)c2ccnc(NC(=O)C3CC3)c2)C=CC1C(F)(F)F.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide?
The InChIKey is GGBBFHDYZMXOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O3/c1-11-14(20(22,23)24)4-5-15(17(11)21)30-9-8-26-18(28)13-6-7-25-16(10-13)27-19(29)12-2-3-12/h4-7,10-12,14H,2-3,8-9H2,1H3,(H,26,28)(H,25,27,29).
What are the key properties of 2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide?
2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide has a molecular weight of 427.40 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyethyl]pyridine-4-carboxamide is sourced from PubChem (CID 163579138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).