4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide

C18H23FN6O — CID 53316848

IUPAC4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1[18F]
InChIInChI=1S/C18H23FN6O/c1-12(2)23(4)18(26)24-10-7-14(8-11-24)16-13(3)25(22-21-16)15-6-5-9-20-17(15)19/h5-7,9,12H,8,10-11H2,1-4H3/i19-1
InChIKeyCJTLKLBSIFQKNT-AWDFDDCISA-N
MW357.42 g/mol
LogP2.66
Rot. Bonds3

About 4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 53316848) has the molecular formula C18H23FN6O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID53316848
Molecular FormulaC18H23FN6O
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1[18F]
InChIInChI=1S/C18H23FN6O/c1-12(2)23(4)18(26)24-10-7-14(8-11-24)16-13(3)25(22-21-16)15-6-5-9-20-17(15)19/h5-7,9,12H,8,10-11H2,1-4H3/i19-1
InChIKeyCJTLKLBSIFQKNT-AWDFDDCISA-N
XLogP2.66
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Ftidc
CID 11245287
propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11674352
propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11695894
N-(tert-Butyl)-4-[1-(2-fluorophenyl)-1H-1,2,3-triazol-4-yl]-3,6-dihydropyridine-1(2H)-carboxamide
CID 44588428
tert-Butyl 4-[1-(pyridin-3-yl)-1H-[1,2,3]triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 44588461
tert-butyl 4-[1-(pyridin-4-yl)-1H-[1,2,3]triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 44588462
4-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)-N-isopropyl-N-methylcyclohex-3-enecarboxamide
CID 44447971
tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44588463
tert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44588464
1-[2-(Azepan-1-yl)ethyl]-3-pyridin-3-ylimidazolidin-2-one
CID 46881409
4-[3-(4-Fluorophenyl)triazol-4-yl]pyridine
CID 13714289
1-(3,4-Difluoro-phenyl)-3-(4-methyl-pyridin-3-yl)-imidazolidin-2-one
CID 49872053

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 53316848) is 4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1[18F].
What is the InChIKey of 4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is CJTLKLBSIFQKNT-AWDFDDCISA-N. The full InChI is InChI=1S/C18H23FN6O/c1-12(2)23(4)18(26)24-10-7-14(8-11-24)16-13(3)25(22-21-16)15-6-5-9-20-17(15)19/h5-7,9,12H,8,10-11H2,1-4H3/i19-1.
What are the key properties of 4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 53316848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).