2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide

C24H21F3N8O — CID 57413818

IUPAC2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide
SMILESCCNc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cnn(C)c5)c4)cccc32)ccc1C(N)=O
InChIInChI=1S/C24H21F3N8O/c1-3-29-17-9-15(7-8-16(17)23(28)36)35-20-6-4-5-19(21(20)22(32-35)24(25,26)27)34-12-18(30-13-34)14-10-31-33(2)11-14/h4-13,29H,3H2,1-2H3,(H2,28,36)
InChIKeyIAOXOWRKUUGMKE-UHFFFAOYSA-N
MW494.48 g/mol
LogP4.16
Rot. Bonds6

About 2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide

2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide (PubChem CID 57413818) has the molecular formula C24H21F3N8O and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide.

Molecular Properties

Compound Name2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide
PubChem CID57413818
Molecular FormulaC24H21F3N8O
Molecular Weight494.48 g/mol
Exact Mass494.18
IUPAC Name2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide
SMILESCCNc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cnn(C)c5)c4)cccc32)ccc1C(N)=O
InChIInChI=1S/C24H21F3N8O/c1-3-29-17-9-15(7-8-16(17)23(28)36)35-20-6-4-5-19(21(20)22(32-35)24(25,26)27)34-12-18(30-13-34)14-10-31-33(2)11-14/h4-13,29H,3H2,1-2H3,(H2,28,36)
InChIKeyIAOXOWRKUUGMKE-UHFFFAOYSA-N
XLogP4.16
TPSA108.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide?
The IUPAC name of 2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide (CID 57413818) is 2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide.
What is the SMILES notation for 2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide?
The canonical SMILES for 2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide is CCNc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cnn(C)c5)c4)cccc32)ccc1C(N)=O.
What is the InChIKey of 2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide?
The InChIKey is IAOXOWRKUUGMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O/c1-3-29-17-9-15(7-8-16(17)23(28)36)35-20-6-4-5-19(21(20)22(32-35)24(25,26)27)34-12-18(30-13-34)14-10-31-33(2)11-14/h4-13,29H,3H2,1-2H3,(H2,28,36).
What are the key properties of 2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide?
2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide has a molecular weight of 494.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide is sourced from PubChem (CID 57413818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).