1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide

C25H16ClF2N5O3 — CID 141481094

IUPAC1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)n(-c2ccc(F)c(Cl)c2)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C25H16ClF2N5O3/c1-13-10-22(34)33(15-3-4-18(27)17(26)12-15)32-23(13)25(35)31-14-2-5-21(19(28)11-14)36-20-7-9-30-24-16(20)6-8-29-24/h2-12H,1H3,(H,29,30)(H,31,35)
InChIKeyGEOJUHXQRTYVKE-UHFFFAOYSA-N
MW507.88 g/mol
LogP5.39
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 141481094) has the molecular formula C25H16ClF2N5O3 and a molecular weight of 507.88 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
PubChem CID141481094
Molecular FormulaC25H16ClF2N5O3
Molecular Weight507.88 g/mol
Exact Mass507.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)n(-c2ccc(F)c(Cl)c2)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIInChI=1S/C25H16ClF2N5O3/c1-13-10-22(34)33(15-3-4-18(27)17(26)12-15)32-23(13)25(35)31-14-2-5-21(19(28)11-14)36-20-7-9-30-24-16(20)6-8-29-24/h2-12H,1H3,(H,29,30)(H,31,35)
InChIKeyGEOJUHXQRTYVKE-UHFFFAOYSA-N
XLogP5.39
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.88
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-difluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CID 141481088
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide
CID 127030562
N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-1-(3-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 141481090
1-(4-chloro-3-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CID 175430328
5-amino-1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
CID 21081774
N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 162664657
1-(4-fluorophenyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrazole-3-carboxamide
CID 166467832
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-(propylamino)acetamide
CID 59819825
N-[3-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxo-1-[3-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide
CID 151008273
N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CID 171780286
N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 162670779
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-(2-methylbutan-2-ylamino)acetamide
CID 59819813

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide (CID 141481094) is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide is Cc1cc(=O)n(-c2ccc(F)c(Cl)c2)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is GEOJUHXQRTYVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2N5O3/c1-13-10-22(34)33(15-3-4-18(27)17(26)12-15)32-23(13)25(35)31-14-2-5-21(19(28)11-14)36-20-7-9-30-24-16(20)6-8-29-24/h2-12H,1H3,(H,29,30)(H,31,35).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 507.88 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 141481094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).