4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C34H32FN5O3 — CID 122396707

IUPAC4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
InChIInChI=1S/C34H32FN5O3/c1-38(2)34(43)39-13-9-21(10-14-39)29-18-26-25(8-12-36-32(26)37-29)24-4-3-5-30(27(24)19-41)40-15-11-22-16-23(20-6-7-20)17-28(35)31(22)33(40)42/h3-5,8-9,11-12,15-18,20,41H,6-7,10,13-14,19H2,1-2H3,(H,36,37)
InChIKeyKWUFJAABZPUKTF-UHFFFAOYSA-N
MW577.66 g/mol
LogP5.81
Rot. Bonds5

About 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 122396707) has the molecular formula C34H32FN5O3 and a molecular weight of 577.66 g/mol. Its IUPAC name is 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID122396707
Molecular FormulaC34H32FN5O3
Molecular Weight577.66 g/mol
Exact Mass577.25
IUPAC Name4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
InChIInChI=1S/C34H32FN5O3/c1-38(2)34(43)39-13-9-21(10-14-39)29-18-26-25(8-12-36-32(26)37-29)24-4-3-5-30(27(24)19-41)40-15-11-22-16-23(20-6-7-20)17-28(35)31(22)33(40)42/h3-5,8-9,11-12,15-18,20,41H,6-7,10,13-14,19H2,1-2H3,(H,36,37)
InChIKeyKWUFJAABZPUKTF-UHFFFAOYSA-N
XLogP5.81
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 122396707) is 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is KWUFJAABZPUKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O3/c1-38(2)34(43)39-13-9-21(10-14-39)29-18-26-25(8-12-36-32(26)37-29)24-4-3-5-30(27(24)19-41)40-15-11-22-16-23(20-6-7-20)17-28(35)31(22)33(40)42/h3-5,8-9,11-12,15-18,20,41H,6-7,10,13-14,19H2,1-2H3,(H,36,37).
What are the key properties of 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 122396707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).