2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide

C23H13Cl2F2N5O — CID 167302312

IUPAC2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide
SMILESC#CCc1cc(F)ccc1-c1cc(Cl)c(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cc1F
InChIInChI=1S/C23H13Cl2F2N5O/c1-2-3-13-8-14(26)4-5-16(13)17-10-19(24)18(11-21(17)27)23(33)31-15-9-20(25)22(28-12-15)32-29-6-7-30-32/h1,4-12H,3H2,(H,31,33)
InChIKeyLBWWKGCIBKDSKK-UHFFFAOYSA-N
MW484.29 g/mol
LogP5.34
Rot. Bonds5

About 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide

2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide (PubChem CID 167302312) has the molecular formula C23H13Cl2F2N5O and a molecular weight of 484.29 g/mol. Its IUPAC name is 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide
PubChem CID167302312
Molecular FormulaC23H13Cl2F2N5O
Molecular Weight484.29 g/mol
Exact Mass483.05
IUPAC Name2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide
SMILESC#CCc1cc(F)ccc1-c1cc(Cl)c(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cc1F
InChIInChI=1S/C23H13Cl2F2N5O/c1-2-3-13-8-14(26)4-5-16(13)17-10-19(24)18(11-21(17)27)23(33)31-15-9-20(25)22(28-12-15)32-29-6-7-30-32/h1,4-12H,3H2,(H,31,33)
InChIKeyLBWWKGCIBKDSKK-UHFFFAOYSA-N
XLogP5.34
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.29
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide
CID 166463000
2-chloro-4-(2-chloro-4-fluorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 166462993
2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166463101
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-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
2-chloro-4-(2-chloro-4-fluorophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166462944
3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide
CID 166462779
[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol
CID 167302711
4-(3-amino-4-pyridinyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-5-methylbenzamide
CID 166463060

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide?
The IUPAC name of 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide (CID 167302312) is 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide.
What is the SMILES notation for 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide?
The canonical SMILES for 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide is C#CCc1cc(F)ccc1-c1cc(Cl)c(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cc1F.
What is the InChIKey of 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide?
The InChIKey is LBWWKGCIBKDSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F2N5O/c1-2-3-13-8-14(26)4-5-16(13)17-10-19(24)18(11-21(17)27)23(33)31-15-9-20(25)22(28-12-15)32-29-6-7-30-32/h1,4-12H,3H2,(H,31,33).
What are the key properties of 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide?
2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide has a molecular weight of 484.29 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide is sourced from PubChem (CID 167302312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).