1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea

C22H29FN6O — CID 86903088

IUPAC1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
SMILESCCCC(NC(=O)NCc1ccc(N(CC)CC)c(F)c1)c1nnc2ccccn12
InChIInChI=1S/C22H29FN6O/c1-4-9-18(21-27-26-20-10-7-8-13-29(20)21)25-22(30)24-15-16-11-12-19(17(23)14-16)28(5-2)6-3/h7-8,10-14,18H,4-6,9,15H2,1-3H3,(H2,24,25,30)
InChIKeyGOTGMQRRQSSRDP-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.06
Rot. Bonds9

About 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea

1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea (PubChem CID 86903088) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea.

Molecular Properties

Compound Name1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
PubChem CID86903088
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
SMILESCCCC(NC(=O)NCc1ccc(N(CC)CC)c(F)c1)c1nnc2ccccn12
InChIInChI=1S/C22H29FN6O/c1-4-9-18(21-27-26-20-10-7-8-13-29(20)21)25-22(30)24-15-16-11-12-19(17(23)14-16)28(5-2)6-3/h7-8,10-14,18H,4-6,9,15H2,1-3H3,(H2,24,25,30)
InChIKeyGOTGMQRRQSSRDP-UHFFFAOYSA-N
XLogP4.06
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea with MolForge

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Related Compounds

1-ethyl-3-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
CID 95317728
1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 86876885
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
CID 86876888
1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 86876901
1-[(4-fluoro-3-methylphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 42954367
3,3-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]butanamide
CID 51103792
1-benzyl-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 47012876
4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide
CID 86939357
1-[(6-methoxynaphthalen-2-yl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 42954364
1-(2-hydroxypentyl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 111337892
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 121239455
1-[2-(4-methoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 121240686

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea?
The IUPAC name of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea (CID 86903088) is 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea.
What is the SMILES notation for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea?
The canonical SMILES for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea is CCCC(NC(=O)NCc1ccc(N(CC)CC)c(F)c1)c1nnc2ccccn12.
What is the InChIKey of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea?
The InChIKey is GOTGMQRRQSSRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-4-9-18(21-27-26-20-10-7-8-13-29(20)21)25-22(30)24-15-16-11-12-19(17(23)14-16)28(5-2)6-3/h7-8,10-14,18H,4-6,9,15H2,1-3H3,(H2,24,25,30).
What are the key properties of 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea?
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea has a molecular weight of 412.51 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea is sourced from PubChem (CID 86903088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).