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

C21H18F2N4O3 — CID 29139330

IUPACmethyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2cccc(F)c2F)cc1
InChIInChI=1S/C21H18F2N4O3/c1-30-20(28)12-5-7-13(8-6-12)26-21(29)27-10-9-16-18(25-11-24-16)19(27)14-3-2-4-15(22)17(14)23/h2-8,11,19H,9-10H2,1H3,(H,24,25)(H,26,29)/t19-/m0/s1
InChIKeyCEUULLYREYCYRV-IBGZPJMESA-N
MW412.40 g/mol
LogP3.65
Rot. Bonds3

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

methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 29139330) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
PubChem CID29139330
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namemethyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2cccc(F)c2F)cc1
InChIInChI=1S/C21H18F2N4O3/c1-30-20(28)12-5-7-13(8-6-12)26-21(29)27-10-9-16-18(25-11-24-16)19(27)14-3-2-4-15(22)17(14)23/h2-8,11,19H,9-10H2,1H3,(H,24,25)(H,26,29)/t19-/m0/s1
InChIKeyCEUULLYREYCYRV-IBGZPJMESA-N
XLogP3.65
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 29139330) is methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2cccc(F)c2F)cc1.
What is the InChIKey of methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The InChIKey is CEUULLYREYCYRV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-30-20(28)12-5-7-13(8-6-12)26-21(29)27-10-9-16-18(25-11-24-16)19(27)14-3-2-4-15(22)17(14)23/h2-8,11,19H,9-10H2,1H3,(H,24,25)(H,26,29)/t19-/m0/s1.
What are the key properties of methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 412.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4S)-4-(2,3-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 29139330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).