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

C19H21FN4O5 — CID 51808916

IUPACdimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(F)c1)C(=O)OC
InChIInChI=1S/C19H21FN4O5/c1-28-15(25)9-14(18(26)29-2)23-19(27)24-7-6-13-16(22-10-21-13)17(24)11-4-3-5-12(20)8-11/h3-5,8,10,14,17H,6-7,9H2,1-2H3,(H,21,22)(H,23,27)/t14-,17+/m1/s1
InChIKeyXZJQEBNPZKRVFV-PBHICJAKSA-N
MW404.40 g/mol
LogP1.31
Rot. Bonds5

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

dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate (PubChem CID 51808916) has the molecular formula C19H21FN4O5 and a molecular weight of 404.40 g/mol. Its IUPAC name is dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
PubChem CID51808916
Molecular FormulaC19H21FN4O5
Molecular Weight404.40 g/mol
Exact Mass404.15
IUPAC Namedimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(F)c1)C(=O)OC
InChIInChI=1S/C19H21FN4O5/c1-28-15(25)9-14(18(26)29-2)23-19(27)24-7-6-13-16(22-10-21-13)17(24)11-4-3-5-12(20)8-11/h3-5,8,10,14,17H,6-7,9H2,1-2H3,(H,21,22)(H,23,27)/t14-,17+/m1/s1
InChIKeyXZJQEBNPZKRVFV-PBHICJAKSA-N
XLogP1.31
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 45370181
methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 29129939
methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 29134831
dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 45371141
dimethyl (2S)-2-[[(4S)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39038841
dimethyl (2R)-2-[[(4S)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51815800
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 (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39378117
dimethyl (2S)-2-[[(4S)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 29132871
dimethyl (2S)-2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 42651678
dimethyl (2R)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51808811
methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 29148201

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The IUPAC name of dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate (CID 51808916) is dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The canonical SMILES for dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate is COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(F)c1)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The InChIKey is XZJQEBNPZKRVFV-PBHICJAKSA-N. The full InChI is InChI=1S/C19H21FN4O5/c1-28-15(25)9-14(18(26)29-2)23-19(27)24-7-6-13-16(22-10-21-13)17(24)11-4-3-5-12(20)8-11/h3-5,8,10,14,17H,6-7,9H2,1-2H3,(H,21,22)(H,23,27)/t14-,17+/m1/s1.
What are the key properties of dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate has a molecular weight of 404.40 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate is sourced from PubChem (CID 51808916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).