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

C22H20FN5O2 — CID 90411758

IUPAC4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCNC(=O)N1CC=C(c2[nH]c3nccc(-c4cc(F)ccc4OC)c3c2C#N)CC1
InChIInChI=1S/C22H20FN5O2/c1-25-22(29)28-9-6-13(7-10-28)20-17(12-24)19-15(5-8-26-21(19)27-20)16-11-14(23)3-4-18(16)30-2/h3-6,8,11H,7,9-10H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyYYJAVNCRFOEOJV-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.68
Rot. Bonds3

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

4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 90411758) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID90411758
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCNC(=O)N1CC=C(c2[nH]c3nccc(-c4cc(F)ccc4OC)c3c2C#N)CC1
InChIInChI=1S/C22H20FN5O2/c1-25-22(29)28-9-6-13(7-10-28)20-17(12-24)19-15(5-8-26-21(19)27-20)16-11-14(23)3-4-18(16)30-2/h3-6,8,11H,7,9-10H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyYYJAVNCRFOEOJV-UHFFFAOYSA-N
XLogP3.68
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 90411758) is 4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is CNC(=O)N1CC=C(c2[nH]c3nccc(-c4cc(F)ccc4OC)c3c2C#N)CC1.
What is the InChIKey of 4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is YYJAVNCRFOEOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-25-22(29)28-9-6-13(7-10-28)20-17(12-24)19-15(5-8-26-21(19)27-20)16-11-14(23)3-4-18(16)30-2/h3-6,8,11H,7,9-10H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of 4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 90411758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).