(2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one

C22H22FN3O3 — CID 92551386

IUPAC(2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
SMILESCOc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)[C@H](C)Oc2cccc(F)c2)cc1
InChIInChI=1S/C22H22FN3O3/c1-14(29-18-5-3-4-16(23)12-18)22(27)26-11-10-19-20(25-13-24-19)21(26)15-6-8-17(28-2)9-7-15/h3-9,12-14,21H,10-11H2,1-2H3,(H,24,25)/t14-,21+/m0/s1
InChIKeyAJEBQROMRCFOLL-LHSJRXKWSA-N
MW395.43 g/mol
LogP3.50
Rot. Bonds5

About (2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one

(2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one (PubChem CID 92551386) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
PubChem CID92551386
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name(2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
SMILESCOc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)[C@H](C)Oc2cccc(F)c2)cc1
InChIInChI=1S/C22H22FN3O3/c1-14(29-18-5-3-4-16(23)12-18)22(27)26-11-10-19-20(25-13-24-19)21(26)15-6-8-17(28-2)9-7-15/h3-9,12-14,21H,10-11H2,1-2H3,(H,24,25)/t14-,21+/m0/s1
InChIKeyAJEBQROMRCFOLL-LHSJRXKWSA-N
XLogP3.50
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-fluorophenoxy)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
CID 92551387
(2S)-2-(4-chloropyrazol-1-yl)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
CID 92551394
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 46979992
methyl (2S)-2-[[(4S)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propanoate
CID 29148201
2-[(4-methoxyphenyl)methyl-methylamino]-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
CID 92607565
1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-quinolin-8-ylethanone
CID 92614221
methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
CID 29147950
methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylpentanoate
CID 29129939
2-(3-fluorophenyl)-1-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 53145378
4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid
CID 51974744
2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
CID 92612204
methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?
The IUPAC name of (2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one (CID 92551386) is (2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one is COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)[C@H](C)Oc2cccc(F)c2)cc1.
What is the InChIKey of (2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?
The InChIKey is AJEBQROMRCFOLL-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14(29-18-5-3-4-16(23)12-18)22(27)26-11-10-19-20(25-13-24-19)21(26)15-6-8-17(28-2)9-7-15/h3-9,12-14,21H,10-11H2,1-2H3,(H,24,25)/t14-,21+/m0/s1.
What are the key properties of (2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one?
(2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one has a molecular weight of 395.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluorophenoxy)-1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 92551386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).