1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

C30H22F2N6O3 — CID 59159905

IUPAC1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3cc4cn[nH]c4cc3-c3ccncc3)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
InChIInChI=1S/C30H22F2N6O3/c1-17-28(30(40)38(37(17)2)22-6-3-20(31)4-7-22)29(39)35-21-5-8-26(24(32)14-21)41-27-13-19-16-34-36-25(19)15-23(27)18-9-11-33-12-10-18/h3-16H,1-2H3,(H,34,36)(H,35,39)
InChIKeyPDYMJJKAOZEPLX-UHFFFAOYSA-N
MW552.54 g/mol
LogP5.75
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 59159905) has the molecular formula C30H22F2N6O3 and a molecular weight of 552.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID59159905
Molecular FormulaC30H22F2N6O3
Molecular Weight552.54 g/mol
Exact Mass552.17
IUPAC Name1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3cc4cn[nH]c4cc3-c3ccncc3)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
InChIInChI=1S/C30H22F2N6O3/c1-17-28(30(40)38(37(17)2)22-6-3-20(31)4-7-22)29(39)35-21-5-8-26(24(32)14-21)41-27-13-19-16-34-36-25(19)15-23(27)18-9-11-33-12-10-18/h3-16H,1-2H3,(H,34,36)(H,35,39)
InChIKeyPDYMJJKAOZEPLX-UHFFFAOYSA-N
XLogP5.75
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 59159905) is 1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3cc4cn[nH]c4cc3-c3ccncc3)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is PDYMJJKAOZEPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N6O3/c1-17-28(30(40)38(37(17)2)22-6-3-20(31)4-7-22)29(39)35-21-5-8-26(24(32)14-21)41-27-13-19-16-34-36-25(19)15-23(27)18-9-11-33-12-10-18/h3-16H,1-2H3,(H,34,36)(H,35,39).
What are the key properties of 1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 552.54 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-fluoro-4-[(6-pyridin-4-yl-1H-indazol-5-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 59159905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).