1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H11F6N9O2 — CID 168966662

IUPAC1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2ccc3c4c(cccc24)C(=O)N3c2cnc(-n3ncnn3)c(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C23H11F6N9O2/c24-22(25,26)14-6-10(7-31-20(14)38-34-9-32-35-38)36-16-5-4-15(11-2-1-3-12(17(11)16)21(36)40)37-18(23(27,28)29)13(8-33-37)19(30)39/h1-9H,(H2,30,39)
InChIKeySJHOYUUYTHAGIB-UHFFFAOYSA-N
MW559.39 g/mol
LogP3.82
Rot. Bonds4

About 1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 168966662) has the molecular formula C23H11F6N9O2 and a molecular weight of 559.39 g/mol. Its IUPAC name is 1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID168966662
Molecular FormulaC23H11F6N9O2
Molecular Weight559.39 g/mol
Exact Mass559.09
IUPAC Name1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2ccc3c4c(cccc24)C(=O)N3c2cnc(-n3ncnn3)c(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C23H11F6N9O2/c24-22(25,26)14-6-10(7-31-20(14)38-34-9-32-35-38)36-16-5-4-15(11-2-1-3-12(17(11)16)21(36)40)37-18(23(27,28)29)13(8-33-37)19(30)39/h1-9H,(H2,30,39)
InChIKeySJHOYUUYTHAGIB-UHFFFAOYSA-N
XLogP3.82
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 168966662) is 1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is NC(=O)c1cnn(-c2ccc3c4c(cccc24)C(=O)N3c2cnc(-n3ncnn3)c(C(F)(F)F)c2)c1C(F)(F)F.
What is the InChIKey of 1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SJHOYUUYTHAGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F6N9O2/c24-22(25,26)14-6-10(7-31-20(14)38-34-9-32-35-38)36-16-5-4-15(11-2-1-3-12(17(11)16)21(36)40)37-18(23(27,28)29)13(8-33-37)19(30)39/h1-9H,(H2,30,39).
What are the key properties of 1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 559.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-1-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 168966662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).