2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide

C23H16Cl2F2N6O — CID 166463000

IUPAC2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cc(F)c(-c2ccc(F)cc2NC2CC2)cc1Cl
InChIInChI=1S/C23H16Cl2F2N6O/c24-18-9-16(15-4-1-12(26)7-21(15)31-13-2-3-13)20(27)10-17(18)23(34)32-14-8-19(25)22(28-11-14)33-29-5-6-30-33/h1,4-11,13,31H,2-3H2,(H,32,34)
InChIKeyGIKKSJPWQIRAFM-UHFFFAOYSA-N
MW501.32 g/mol
LogP5.74
Rot. Bonds6

About 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide

2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide (PubChem CID 166463000) has the molecular formula C23H16Cl2F2N6O and a molecular weight of 501.32 g/mol. Its IUPAC name is 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide
PubChem CID166463000
Molecular FormulaC23H16Cl2F2N6O
Molecular Weight501.32 g/mol
Exact Mass500.07
IUPAC Name2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cc(F)c(-c2ccc(F)cc2NC2CC2)cc1Cl
InChIInChI=1S/C23H16Cl2F2N6O/c24-18-9-16(15-4-1-12(26)7-21(15)31-13-2-3-13)20(27)10-17(18)23(34)32-14-8-19(25)22(28-11-14)33-29-5-6-30-33/h1,4-11,13,31H,2-3H2,(H,32,34)
InChIKeyGIKKSJPWQIRAFM-UHFFFAOYSA-N
XLogP5.74
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.32
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-chloro-4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-2-fluorophenyl]-5-fluorophenyl]carbamic acid
CID 175833527
2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide
CID 167302312
2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide
CID 167302764
5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 166462855
2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166463101
2-chloro-4-(2-chloro-4-fluorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 166462993
2-chloro-4-(2-chloro-4-fluorophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166462944
2-chloro-4-(3-ethynyl-5-fluoro-2-pyridinyl)-5-fluoro-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166463032
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide
CID 167302717
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-difluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285027
1-(2-chloro-4-fluoro-3-methylphenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285087
[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol
CID 167302711

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide?
The IUPAC name of 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide (CID 166463000) is 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cc(F)c(-c2ccc(F)cc2NC2CC2)cc1Cl.
What is the InChIKey of 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide?
The InChIKey is GIKKSJPWQIRAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F2N6O/c24-18-9-16(15-4-1-12(26)7-21(15)31-13-2-3-13)20(27)10-17(18)23(34)32-14-8-19(25)22(28-11-14)33-29-5-6-30-33/h1,4-11,13,31H,2-3H2,(H,32,34).
What are the key properties of 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide?
2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide has a molecular weight of 501.32 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide is sourced from PubChem (CID 166463000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).