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

C23H23FN4O5 — CID 51973340

IUPACmethyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H23FN4O5/c1-31-15-8-13(9-16(11-15)32-2)21-20-19(25-12-26-20)6-7-28(21)23(30)27-18-5-4-14(24)10-17(18)22(29)33-3/h4-5,8-12,21H,6-7H2,1-3H3,(H,25,26)(H,27,30)/t21-/m0/s1
InChIKeyYQWSFNNOMPYMMC-NRFANRHFSA-N
MW454.46 g/mol
LogP3.53
Rot. Bonds5

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

methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate (PubChem CID 51973340) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate
PubChem CID51973340
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Namemethyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H23FN4O5/c1-31-15-8-13(9-16(11-15)32-2)21-20-19(25-12-26-20)6-7-28(21)23(30)27-18-5-4-14(24)10-17(18)22(29)33-3/h4-5,8-12,21H,6-7H2,1-3H3,(H,25,26)(H,27,30)/t21-/m0/s1
InChIKeyYQWSFNNOMPYMMC-NRFANRHFSA-N
XLogP3.53
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate?
The IUPAC name of methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate (CID 51973340) is methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate?
The InChIKey is YQWSFNNOMPYMMC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-31-15-8-13(9-16(11-15)32-2)21-20-19(25-12-26-20)6-7-28(21)23(30)27-18-5-4-14(24)10-17(18)22(29)33-3/h4-5,8-12,21H,6-7H2,1-3H3,(H,25,26)(H,27,30)/t21-/m0/s1.
What are the key properties of methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate?
methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate has a molecular weight of 454.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S)-4-(3,5-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-5-fluorobenzoate is sourced from PubChem (CID 51973340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).