4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide

C21H22FN3O3 — CID 134306736

IUPAC4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCn1ccc2c(Cc3cccc(F)c3)cc(C(=O)NC3CCOCC3O)nc21
InChIInChI=1S/C21H22FN3O3/c1-25-7-5-16-14(9-13-3-2-4-15(22)10-13)11-18(23-20(16)25)21(27)24-17-6-8-28-12-19(17)26/h2-5,7,10-11,17,19,26H,6,8-9,12H2,1H3,(H,24,27)
InChIKeyMYECJYAHUOIOPO-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.18
Rot. Bonds4

About 4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide

4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 134306736) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID134306736
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCn1ccc2c(Cc3cccc(F)c3)cc(C(=O)NC3CCOCC3O)nc21
InChIInChI=1S/C21H22FN3O3/c1-25-7-5-16-14(9-13-3-2-4-15(22)10-13)11-18(23-20(16)25)21(27)24-17-6-8-28-12-19(17)26/h2-5,7,10-11,17,19,26H,6,8-9,12H2,1H3,(H,24,27)
InChIKeyMYECJYAHUOIOPO-UHFFFAOYSA-N
XLogP2.18
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-[(4-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]acetamide
CID 153324629
8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(2-oxo-1H-pyridin-4-yl)methyl]quinoline-2-carboxamide
CID 53307364
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
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]quinoline-2-carboxamide
CID 53307086
8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide
CID 67322650
1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea
CID 91768630
8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide
CID 53307455
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
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(imidazo[1,2-a]pyridin-7-ylmethyl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54767683
5,8-difluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]quinoline-2-carboxamide
CID 53307815
7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
CID 134312578

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide (CID 134306736) is 4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide is Cn1ccc2c(Cc3cccc(F)c3)cc(C(=O)NC3CCOCC3O)nc21.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is MYECJYAHUOIOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-25-7-5-16-14(9-13-3-2-4-15(22)10-13)11-18(23-20(16)25)21(27)24-17-6-8-28-12-19(17)26/h2-5,7,10-11,17,19,26H,6,8-9,12H2,1H3,(H,24,27).
What are the key properties of 4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 134306736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).