azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone

C24H28ClFN4O — CID 42098612

IUPACazocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESC[C@H](NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12)c1ccc(F)cc1
InChIInChI=1S/C24H28ClFN4O/c1-17(18-7-10-20(26)11-8-18)27-15-21-23(28-22-12-9-19(25)16-30(21)22)24(31)29-13-5-3-2-4-6-14-29/h7-12,16-17,27H,2-6,13-15H2,1H3/t17-/m0/s1
InChIKeyMDJHANWEZJYRDN-KRWDZBQOSA-N
MW442.97 g/mol
LogP5.38
Rot. Bonds5

About azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone

azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 42098612) has the molecular formula C24H28ClFN4O and a molecular weight of 442.97 g/mol. Its IUPAC name is azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID42098612
Molecular FormulaC24H28ClFN4O
Molecular Weight442.97 g/mol
Exact Mass442.19
IUPAC Nameazocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESC[C@H](NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12)c1ccc(F)cc1
InChIInChI=1S/C24H28ClFN4O/c1-17(18-7-10-20(26)11-8-18)27-15-21-23(28-22-12-9-19(25)16-30(21)22)24(31)29-13-5-3-2-4-6-14-29/h7-12,16-17,27H,2-6,13-15H2,1H3/t17-/m0/s1
InChIKeyMDJHANWEZJYRDN-KRWDZBQOSA-N
XLogP5.38
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-[6-chloro-3-[[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 25287105
azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 42513954
azocan-1-yl-[6-chloro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 56865999
azocan-1-yl-[6-chloro-3-[[(6-methyl-2-pyridinyl)methylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 42512739
azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 42591908
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81347710
azocan-1-yl-[6-chloro-3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 29214811
methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate
CID 42286529
[3-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-8-methylimidazo[1,2-a]pyridin-2-yl]-piperidin-1-ylmethanone
CID 42196675
1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-3-carboxamide
CID 45204252
[5-[[1-(2-chlorophenyl)ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 45212751
7-chloro-2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92846184

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The IUPAC name of azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone (CID 42098612) is azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone.
What is the SMILES notation for azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The canonical SMILES for azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone is C[C@H](NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12)c1ccc(F)cc1.
What is the InChIKey of azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is MDJHANWEZJYRDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28ClFN4O/c1-17(18-7-10-20(26)11-8-18)27-15-21-23(28-22-12-9-19(25)16-30(21)22)24(31)29-13-5-3-2-4-6-14-29/h7-12,16-17,27H,2-6,13-15H2,1H3/t17-/m0/s1.
What are the key properties of azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 442.97 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 42098612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).