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

C19H20ClFN4O5 — CID 39034920

IUPACdimethyl (2S)-2-[[(4S)-4-(5-chloro-2-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]1c1cc(Cl)ccc1F)C(=O)OC
InChIInChI=1S/C19H20ClFN4O5/c1-29-15(26)8-14(18(27)30-2)24-19(28)25-6-5-13-16(23-9-22-13)17(25)11-7-10(20)3-4-12(11)21/h3-4,7,9,14,17H,5-6,8H2,1-2H3,(H,22,23)(H,24,28)/t14-,17-/m0/s1
InChIKeyOWIXSENYGDBBLU-YOEHRIQHSA-N
MW438.84 g/mol
LogP1.96
Rot. Bonds5

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

dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate (PubChem CID 39034920) has the molecular formula C19H20ClFN4O5 and a molecular weight of 438.84 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
PubChem CID39034920
Molecular FormulaC19H20ClFN4O5
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Namedimethyl (2S)-2-[[(4S)-4-(5-chloro-2-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]1c1cc(Cl)ccc1F)C(=O)OC
InChIInChI=1S/C19H20ClFN4O5/c1-29-15(26)8-14(18(27)30-2)24-19(28)25-6-5-13-16(23-9-22-13)17(25)11-7-10(20)3-4-12(11)21/h3-4,7,9,14,17H,5-6,8H2,1-2H3,(H,22,23)(H,24,28)/t14-,17-/m0/s1
InChIKeyOWIXSENYGDBBLU-YOEHRIQHSA-N
XLogP1.96
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate with MolForge

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Related Compounds

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-[[(4S)-4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39038841
dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 45371141
methyl (2R)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 51824004
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
dimethyl (2R)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 51808916
dimethyl (2S)-2-[[(4R)-4-(2-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 39378117
methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 51819682
dimethyl (2S)-2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 42651678
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-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 42650838
dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 29127861

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate (CID 39034920) is dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-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]1c1cc(Cl)ccc1F)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
The InChIKey is OWIXSENYGDBBLU-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H20ClFN4O5/c1-29-15(26)8-14(18(27)30-2)24-19(28)25-6-5-13-16(23-9-22-13)17(25)11-7-10(20)3-4-12(11)21/h3-4,7,9,14,17H,5-6,8H2,1-2H3,(H,22,23)(H,24,28)/t14-,17-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate?
dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate has a molecular weight of 438.84 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate is sourced from PubChem (CID 39034920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).