2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide

C27H25F3N8O — CID 135992340

IUPAC2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)NCc5ccc(C(F)(F)F)nc5)[nH]4)c3c2)c1C
InChIInChI=1S/C27H25F3N8O/c1-3-31-11-18-12-32-13-20(15(18)2)17-5-6-21-19(8-17)24(38-37-21)25-34-14-22(36-25)26(39)35-10-16-4-7-23(33-9-16)27(28,29)30/h4-9,12-14,31H,3,10-11H2,1-2H3,(H,34,36)(H,35,39)(H,37,38)
InChIKeyAOZGCALLPPKOJA-UHFFFAOYSA-N
MW534.55 g/mol
LogP4.78
Rot. Bonds8

About 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide

2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide (PubChem CID 135992340) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide
PubChem CID135992340
Molecular FormulaC27H25F3N8O
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)NCc5ccc(C(F)(F)F)nc5)[nH]4)c3c2)c1C
InChIInChI=1S/C27H25F3N8O/c1-3-31-11-18-12-32-13-20(15(18)2)17-5-6-21-19(8-17)24(38-37-21)25-34-14-22(36-25)26(39)35-10-16-4-7-23(33-9-16)27(28,29)30/h4-9,12-14,31H,3,10-11H2,1-2H3,(H,34,36)(H,35,39)(H,37,38)
InChIKeyAOZGCALLPPKOJA-UHFFFAOYSA-N
XLogP4.78
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide (CID 135992340) is 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide is CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)NCc5ccc(C(F)(F)F)nc5)[nH]4)c3c2)c1C.
What is the InChIKey of 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide?
The InChIKey is AOZGCALLPPKOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-3-31-11-18-12-32-13-20(15(18)2)17-5-6-21-19(8-17)24(38-37-21)25-34-14-22(36-25)26(39)35-10-16-4-7-23(33-9-16)27(28,29)30/h4-9,12-14,31H,3,10-11H2,1-2H3,(H,34,36)(H,35,39)(H,37,38).
What are the key properties of 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide?
2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide has a molecular weight of 534.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 135992340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).