N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide

C24H17ClF3N5O2 — CID 155527212

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide
SMILESO=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N5O2/c25-19-8-5-15(11-18(19)24(26,27)28)30-22(34)13-23(35)31-16-4-7-17-20(32-33-21(17)12-16)9-6-14-3-1-2-10-29-14/h1-12H,13H2,(H,30,34)(H,31,35)(H,32,33)/b9-6+
InChIKeyNDQLPLOWSLNOOJ-RMKNXTFCSA-N
MW499.88 g/mol
LogP5.77
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide (PubChem CID 155527212) has the molecular formula C24H17ClF3N5O2 and a molecular weight of 499.88 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide
PubChem CID155527212
Molecular FormulaC24H17ClF3N5O2
Molecular Weight499.88 g/mol
Exact Mass499.10
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide
SMILESO=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N5O2/c25-19-8-5-15(11-18(19)24(26,27)28)30-22(34)13-23(35)31-16-4-7-17-20(32-33-21(17)12-16)9-6-14-3-1-2-10-29-14/h1-12H,13H2,(H,30,34)(H,31,35)(H,32,33)/b9-6+
InChIKeyNDQLPLOWSLNOOJ-RMKNXTFCSA-N
XLogP5.77
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide (CID 155527212) is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide is O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide?
The InChIKey is NDQLPLOWSLNOOJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H17ClF3N5O2/c25-19-8-5-15(11-18(19)24(26,27)28)30-22(34)13-23(35)31-16-4-7-17-20(32-33-21(17)12-16)9-6-14-3-1-2-10-29-14/h1-12H,13H2,(H,30,34)(H,31,35)(H,32,33)/b9-6+.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide has a molecular weight of 499.88 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]propanediamide is sourced from PubChem (CID 155527212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).