methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate

C17H18BrFN4O3 — CID 29128103

IUPACmethyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F
InChIInChI=1S/C17H18BrFN4O3/c1-9(16(24)26-2)22-17(25)23-6-5-13-14(21-8-20-13)15(23)11-4-3-10(18)7-12(11)19/h3-4,7-9,15H,5-6H2,1-2H3,(H,20,21)(H,22,25)/t9-,15-/m0/s1
InChIKeyVSTHLZSUYUJKEL-VFZGTOFNSA-N
MW425.26 g/mol
LogP2.53
Rot. Bonds3

About methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate

methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate (PubChem CID 29128103) has the molecular formula C17H18BrFN4O3 and a molecular weight of 425.26 g/mol. Its IUPAC name is methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
PubChem CID29128103
Molecular FormulaC17H18BrFN4O3
Molecular Weight425.26 g/mol
Exact Mass424.05
IUPAC Namemethyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F
InChIInChI=1S/C17H18BrFN4O3/c1-9(16(24)26-2)22-17(25)23-6-5-13-14(21-8-20-13)15(23)11-4-3-10(18)7-12(11)19/h3-4,7-9,15H,5-6H2,1-2H3,(H,20,21)(H,22,25)/t9-,15-/m0/s1
InChIKeyVSTHLZSUYUJKEL-VFZGTOFNSA-N
XLogP2.53
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[[4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 45370537
methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 51815850
methyl (2S)-2-[[4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
CID 42652902
methyl (2S,3R)-2-[[(4S)-4-(2,4-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 29132057
methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 29148201
methyl (2S)-4-methyl-2-[[(4R)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanoate
CID 29135537
methyl 2-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)amino]propanoate
CID 45370927
methyl (2S)-2-[[(4R)-4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 29137151
methyl (2R,3S)-2-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 51819464
methyl (2R,3S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 51808862
methyl (2R)-2-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 51809001
methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 51809003

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate (CID 29128103) is methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F.
What is the InChIKey of methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
The InChIKey is VSTHLZSUYUJKEL-VFZGTOFNSA-N. The full InChI is InChI=1S/C17H18BrFN4O3/c1-9(16(24)26-2)22-17(25)23-6-5-13-14(21-8-20-13)15(23)11-4-3-10(18)7-12(11)19/h3-4,7-9,15H,5-6H2,1-2H3,(H,20,21)(H,22,25)/t9-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate?
methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate has a molecular weight of 425.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 29128103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).