N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide

C17H18F2N4O — CID 146152633

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide
SMILESC#CCCC1(CCNC(=O)C2(c3cccnc3)CC(F)(F)C2)N=N1
InChIInChI=1S/C17H18F2N4O/c1-2-3-6-17(22-23-17)7-9-21-14(24)15(11-16(18,19)12-15)13-5-4-8-20-10-13/h1,4-5,8,10H,3,6-7,9,11-12H2,(H,21,24)
InChIKeyFURHDKFKNPWATC-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.83
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide (PubChem CID 146152633) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide
PubChem CID146152633
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide
SMILESC#CCCC1(CCNC(=O)C2(c3cccnc3)CC(F)(F)C2)N=N1
InChIInChI=1S/C17H18F2N4O/c1-2-3-6-17(22-23-17)7-9-21-14(24)15(11-16(18,19)12-15)13-5-4-8-20-10-13/h1,4-5,8,10H,3,6-7,9,11-12H2,(H,21,24)
InChIKeyFURHDKFKNPWATC-UHFFFAOYSA-N
XLogP2.83
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate
CID 118062001
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 167794730
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
1-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 166416499
(2S)-2-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-diphenylpropanamide
CID 170459500
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide
CID 166423282
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide
CID 167842755
N-(2-cyclopropyl-2-hydroxyethyl)-3,3-difluoro-N-methyl-1-pyridin-3-ylcyclobutane-1-carboxamide
CID 138048171
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 166416504
1-pyridin-3-ylcyclopent-3-ene-1-carboxylic acid
CID 79006712
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide (CID 146152633) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide is C#CCCC1(CCNC(=O)C2(c3cccnc3)CC(F)(F)C2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide?
The InChIKey is FURHDKFKNPWATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O/c1-2-3-6-17(22-23-17)7-9-21-14(24)15(11-16(18,19)12-15)13-5-4-8-20-10-13/h1,4-5,8,10H,3,6-7,9,11-12H2,(H,21,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide has a molecular weight of 332.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide is sourced from PubChem (CID 146152633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).