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

C22H14Cl2FN7O2 — CID 167302764

IUPAC2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide
SMILESC=CC(=O)Nc1cnccc1-c1cc(Cl)c(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cc1F
InChIInChI=1S/C22H14Cl2FN7O2/c1-2-20(33)31-19-11-26-4-3-13(19)14-8-16(23)15(9-18(14)25)22(34)30-12-7-17(24)21(27-10-12)32-28-5-6-29-32/h2-11H,1H2,(H,30,34)(H,31,33)
InChIKeyNFNVYRWMXLISMT-UHFFFAOYSA-N
MW498.31 g/mol
LogP4.55
Rot. Bonds6

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

2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide (PubChem CID 167302764) has the molecular formula C22H14Cl2FN7O2 and a molecular weight of 498.31 g/mol. Its IUPAC name is 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide
PubChem CID167302764
Molecular FormulaC22H14Cl2FN7O2
Molecular Weight498.31 g/mol
Exact Mass497.06
IUPAC Name2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide
SMILESC=CC(=O)Nc1cnccc1-c1cc(Cl)c(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cc1F
InChIInChI=1S/C22H14Cl2FN7O2/c1-2-20(33)31-19-11-26-4-3-13(19)14-8-16(23)15(9-18(14)25)22(34)30-12-7-17(24)21(27-10-12)32-28-5-6-29-32/h2-11H,1H2,(H,30,34)(H,31,33)
InChIKeyNFNVYRWMXLISMT-UHFFFAOYSA-N
XLogP4.55
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide with MolForge

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Launch Full Analysis

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-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide
CID 167302312
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
4-(3-amino-4-pyridinyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-5-methylbenzamide
CID 166463060
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
2-chloro-4-(2-chloro-4-fluorophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166462944
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-difluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285027
3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide
CID 166462779
N-(3,5-dichloro-4-hydroxyphenyl)-3-fluoropyridine-4-carboxamide
CID 82885551

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide?
The IUPAC name of 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide (CID 167302764) is 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide is C=CC(=O)Nc1cnccc1-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-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide?
The InChIKey is NFNVYRWMXLISMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2FN7O2/c1-2-20(33)31-19-11-26-4-3-13(19)14-8-16(23)15(9-18(14)25)22(34)30-12-7-17(24)21(27-10-12)32-28-5-6-29-32/h2-11H,1H2,(H,30,34)(H,31,33).
What are the key properties of 2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide?
2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide has a molecular weight of 498.31 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide is sourced from PubChem (CID 167302764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).