N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide

C27H25FN6O — CID 134817183

IUPACN-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
InChIInChI=1S/C27H25FN6O/c1-6-17-9-7-8-10-18(17)27(35)31-26-20-11-19(24(28)14(2)25(20)32-33-26)23-21(12-29)15(3)34(5)16(4)22(23)13-30/h7-11,23H,6H2,1-5H3,(H2,31,32,33,35)
InChIKeyOZFFKOSQNBBYCA-UHFFFAOYSA-N
MW468.54 g/mol
LogP5.45
Rot. Bonds4

About N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide

N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide (PubChem CID 134817183) has the molecular formula C27H25FN6O and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide
PubChem CID134817183
Molecular FormulaC27H25FN6O
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC NameN-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
InChIInChI=1S/C27H25FN6O/c1-6-17-9-7-8-10-18(17)27(35)31-26-20-11-19(24(28)14(2)25(20)32-33-26)23-21(12-29)15(3)34(5)16(4)22(23)13-30/h7-11,23H,6H2,1-5H3,(H2,31,32,33,35)
InChIKeyOZFFKOSQNBBYCA-UHFFFAOYSA-N
XLogP5.45
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide?
The IUPAC name of N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide (CID 134817183) is N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide.
What is the SMILES notation for N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide?
The canonical SMILES for N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide is CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12.
What is the InChIKey of N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide?
The InChIKey is OZFFKOSQNBBYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O/c1-6-17-9-7-8-10-18(17)27(35)31-26-20-11-19(24(28)14(2)25(20)32-33-26)23-21(12-29)15(3)34(5)16(4)22(23)13-30/h7-11,23H,6H2,1-5H3,(H2,31,32,33,35).
What are the key properties of N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide?
N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide has a molecular weight of 468.54 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dicyano-1,2,6-trimethyl-4H-pyridin-4-yl)-6-fluoro-7-methyl-1H-indazol-3-yl]-2-ethylbenzamide is sourced from PubChem (CID 134817183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).