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

C21H20ClFN4O2 — CID 90414070

IUPAC4-[5-chloro-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(c2cc3c(-c4cc(F)ccc4OC)c(Cl)cnc3[nH]2)CC1
InChIInChI=1S/C21H20ClFN4O2/c1-24-21(28)27-7-5-12(6-8-27)17-10-15-19(16(22)11-25-20(15)26-17)14-9-13(23)3-4-18(14)29-2/h3-5,9-11H,6-8H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyLHJMUPAYYUKYOW-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.46
Rot. Bonds3

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

4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 90414070) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 4-[5-chloro-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-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID90414070
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name4-[5-chloro-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(c2cc3c(-c4cc(F)ccc4OC)c(Cl)cnc3[nH]2)CC1
InChIInChI=1S/C21H20ClFN4O2/c1-24-21(28)27-7-5-12(6-8-27)17-10-15-19(16(22)11-25-20(15)26-17)14-9-13(23)3-4-18(14)29-2/h3-5,9-11H,6-8H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyLHJMUPAYYUKYOW-UHFFFAOYSA-N
XLogP4.46
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-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-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 90414070) is 4-[5-chloro-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-[5-chloro-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-[5-chloro-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(c2cc3c(-c4cc(F)ccc4OC)c(Cl)cnc3[nH]2)CC1.
What is the InChIKey of 4-[5-chloro-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 LHJMUPAYYUKYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-24-21(28)27-7-5-12(6-8-27)17-10-15-19(16(22)11-25-20(15)26-17)14-9-13(23)3-4-18(14)29-2/h3-5,9-11H,6-8H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[5-chloro-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 414.87 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-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 90414070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).