methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate

C20H24BrFN4O3 — CID 51815850

IUPACmethyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F)C(=O)OC
InChIInChI=1S/C20H24BrFN4O3/c1-4-11(2)16(19(27)29-3)25-20(28)26-8-7-15-17(24-10-23-15)18(26)13-6-5-12(21)9-14(13)22/h5-6,9-11,16,18H,4,7-8H2,1-3H3,(H,23,24)(H,25,28)/t11-,16+,18-/m0/s1
InChIKeyKGOQUXBMIMUHTA-LSKLOWJMSA-N
MW467.34 g/mol
LogP3.56
Rot. Bonds5

About methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate

methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate (PubChem CID 51815850) has the molecular formula C20H24BrFN4O3 and a molecular weight of 467.34 g/mol. Its IUPAC name is methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
PubChem CID51815850
Molecular FormulaC20H24BrFN4O3
Molecular Weight467.34 g/mol
Exact Mass466.10
IUPAC Namemethyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F)C(=O)OC
InChIInChI=1S/C20H24BrFN4O3/c1-4-11(2)16(19(27)29-3)25-20(28)26-8-7-15-17(24-10-23-15)18(26)13-6-5-12(21)9-14(13)22/h5-6,9-11,16,18H,4,7-8H2,1-3H3,(H,23,24)(H,25,28)/t11-,16+,18-/m0/s1
InChIKeyKGOQUXBMIMUHTA-LSKLOWJMSA-N
XLogP3.56
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate 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 (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-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 29128103
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 (2S,3R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 29131345
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 (2R,3S)-2-[[(4R)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 124839762
methyl (2R,3S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 124839763
methyl (2S,3R)-2-[[4-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 42648919
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 (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 (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of 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) is methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate?
The InChIKey is KGOQUXBMIMUHTA-LSKLOWJMSA-N. The full InChI is InChI=1S/C20H24BrFN4O3/c1-4-11(2)16(19(27)29-3)25-20(28)26-8-7-15-17(24-10-23-15)18(26)13-6-5-12(21)9-14(13)22/h5-6,9-11,16,18H,4,7-8H2,1-3H3,(H,23,24)(H,25,28)/t11-,16+,18-/m0/s1.
What are the key properties of methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate?
methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate has a molecular weight of 467.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 51815850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).