5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide

C19H18BrClN6O — CID 169122169

IUPAC5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide
SMILESCC1(C)Cc2c(Br)cccc2N(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)C1
InChIInChI=1S/C19H18BrClN6O/c1-19(2)9-13-14(20)4-3-5-16(13)26(11-19)18(28)25-12-8-15(21)17(22-10-12)27-23-6-7-24-27/h3-8,10H,9,11H2,1-2H3,(H,25,28)
InChIKeyWTJSNNIXOCZIGB-UHFFFAOYSA-N
MW461.75 g/mol
LogP4.70
Rot. Bonds2

About 5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide

5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide (PubChem CID 169122169) has the molecular formula C19H18BrClN6O and a molecular weight of 461.75 g/mol. Its IUPAC name is 5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide
PubChem CID169122169
Molecular FormulaC19H18BrClN6O
Molecular Weight461.75 g/mol
Exact Mass460.04
IUPAC Name5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide
SMILESCC1(C)Cc2c(Br)cccc2N(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)C1
InChIInChI=1S/C19H18BrClN6O/c1-19(2)9-13-14(20)4-3-5-16(13)26(11-19)18(28)25-12-8-15(21)17(22-10-12)27-23-6-7-24-27/h3-8,10H,9,11H2,1-2H3,(H,25,28)
InChIKeyWTJSNNIXOCZIGB-UHFFFAOYSA-N
XLogP4.70
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.75
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide?
The IUPAC name of 5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide (CID 169122169) is 5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide?
The canonical SMILES for 5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide is CC1(C)Cc2c(Br)cccc2N(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)C1.
What is the InChIKey of 5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide?
The InChIKey is WTJSNNIXOCZIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN6O/c1-19(2)9-13-14(20)4-3-5-16(13)26(11-19)18(28)25-12-8-15(21)17(22-10-12)27-23-6-7-24-27/h3-8,10H,9,11H2,1-2H3,(H,25,28).
What are the key properties of 5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide?
5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide has a molecular weight of 461.75 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide is sourced from PubChem (CID 169122169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).