2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide

C22H24FN3O3 — CID 153324629

IUPAC2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide
SMILESCn1ccc2c(Cc3ccc(F)cc3)cc(CC(=O)N[C@H]3COCC[C@@H]3O)nc21
InChIInChI=1S/C22H24FN3O3/c1-26-8-6-18-15(10-14-2-4-16(23)5-3-14)11-17(24-22(18)26)12-21(28)25-19-13-29-9-7-20(19)27/h2-6,8,11,19-20,27H,7,9-10,12-13H2,1H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyJTIQTWXZKPSGJU-PMACEKPBSA-N
MW397.45 g/mol
LogP2.11
Rot. Bonds5

About 2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide

2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide (PubChem CID 153324629) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide
PubChem CID153324629
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide
SMILESCn1ccc2c(Cc3ccc(F)cc3)cc(CC(=O)N[C@H]3COCC[C@@H]3O)nc21
InChIInChI=1S/C22H24FN3O3/c1-26-8-6-18-15(10-14-2-4-16(23)5-3-14)11-17(24-22(18)26)12-21(28)25-19-13-29-9-7-20(19)27/h2-6,8,11,19-20,27H,7,9-10,12-13H2,1H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyJTIQTWXZKPSGJU-PMACEKPBSA-N
XLogP2.11
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 134306736
N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 150962121
2-[8-[(4-fluorophenyl)methyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 153324619
1-methyl-N-[(3R)-oxolan-3-yl]-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 151334705
7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
CID 134312578
N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017457
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 134312498
1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 151036316
2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 137404581
2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide
CID 137404563
4-(4-fluorophenyl)-N-[(3S,4R)-3-hydroxyoxan-4-yl]butanamide
CID 91763561
N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-2-(4-fluorophenyl)acetamide
CID 155996080

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide (CID 153324629) is 2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide is Cn1ccc2c(Cc3ccc(F)cc3)cc(CC(=O)N[C@H]3COCC[C@@H]3O)nc21.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide?
The InChIKey is JTIQTWXZKPSGJU-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-26-8-6-18-15(10-14-2-4-16(23)5-3-14)11-17(24-22(18)26)12-21(28)25-19-13-29-9-7-20(19)27/h2-6,8,11,19-20,27H,7,9-10,12-13H2,1H3,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide?
2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide has a molecular weight of 397.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide is sourced from PubChem (CID 153324629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).