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

C20H24F2N4O3 — CID 51809003

IUPACmethyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(F)c1F
InChIInChI=1S/C20H24F2N4O3/c1-11(2)9-15(19(27)29-3)25-20(28)26-8-7-14-17(24-10-23-14)18(26)12-5-4-6-13(21)16(12)22/h4-6,10-11,15,18H,7-9H2,1-3H3,(H,23,24)(H,25,28)/t15-,18-/m1/s1
InChIKeyPDDDBRXNJCXHCA-CRAIPNDOSA-N
MW406.43 g/mol
LogP2.93
Rot. Bonds5

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

methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate (PubChem CID 51809003) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
PubChem CID51809003
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Namemethyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(F)c1F
InChIInChI=1S/C20H24F2N4O3/c1-11(2)9-15(19(27)29-3)25-20(28)26-8-7-14-17(24-10-23-14)18(26)12-5-4-6-13(21)16(12)22/h4-6,10-11,15,18H,7-9H2,1-3H3,(H,23,24)(H,25,28)/t15-,18-/m1/s1
InChIKeyPDDDBRXNJCXHCA-CRAIPNDOSA-N
XLogP2.93
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

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 (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,3S)-2-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylpentanoate
CID 51819464
methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 29129939
dimethyl (2S)-2-[[(4S)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39038841
methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 29139330
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
dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39034920
dimethyl (2R)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51808811
dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39378117
methyl (2S)-2-[[(4S)-4-(4-bromo-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 29128103
dimethyl (2S)-2-[[4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 42650838

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate (CID 51809003) is methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(F)c1F.
What is the InChIKey of methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate?
The InChIKey is PDDDBRXNJCXHCA-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-11(2)9-15(19(27)29-3)25-20(28)26-8-7-14-17(24-10-23-14)18(26)12-5-4-6-13(21)16(12)22/h4-6,10-11,15,18H,7-9H2,1-3H3,(H,23,24)(H,25,28)/t15-,18-/m1/s1.
What are the key properties of methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate has a molecular weight of 406.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(4R)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 51809003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).