4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C22H22FN5O3 — CID 90419862

IUPAC4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)N1CC=C(c2[nH]c3nccc(-c4cc(F)ccc4OC)c3c2C(N)=O)CC1
InChIInChI=1S/C22H22FN5O3/c1-25-22(30)28-9-6-12(7-10-28)19-18(20(24)29)17-14(5-8-26-21(17)27-19)15-11-13(23)3-4-16(15)31-2/h3-6,8,11H,7,9-10H2,1-2H3,(H2,24,29)(H,25,30)(H,26,27)
InChIKeyYDYXHXODGVZBNI-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.90
Rot. Bonds4

About 4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 90419862) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID90419862
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)N1CC=C(c2[nH]c3nccc(-c4cc(F)ccc4OC)c3c2C(N)=O)CC1
InChIInChI=1S/C22H22FN5O3/c1-25-22(30)28-9-6-12(7-10-28)19-18(20(24)29)17-14(5-8-26-21(17)27-19)15-11-13(23)3-4-16(15)31-2/h3-6,8,11H,7,9-10H2,1-2H3,(H2,24,29)(H,25,30)(H,26,27)
InChIKeyYDYXHXODGVZBNI-UHFFFAOYSA-N
XLogP2.90
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 90419862) is 4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is CNC(=O)N1CC=C(c2[nH]c3nccc(-c4cc(F)ccc4OC)c3c2C(N)=O)CC1.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is YDYXHXODGVZBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-25-22(30)28-9-6-12(7-10-28)19-18(20(24)29)17-14(5-8-26-21(17)27-19)15-11-13(23)3-4-16(15)31-2/h3-6,8,11H,7,9-10H2,1-2H3,(H2,24,29)(H,25,30)(H,26,27).
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-2-[1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 90419862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).