3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide

C22H16ClF2N5O2 — CID 25010224

IUPAC3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide
SMILESO=C(NCc1cc(F)ccc1F)Nc1ccc2[nH]nc(NC(=O)c3cccc(Cl)c3)c2c1
InChIInChI=1S/C22H16ClF2N5O2/c23-14-3-1-2-12(8-14)21(31)28-20-17-10-16(5-7-19(17)29-30-20)27-22(32)26-11-13-9-15(24)4-6-18(13)25/h1-10H,11H2,(H2,26,27,32)(H2,28,29,30,31)
InChIKeyWLPTUEVKQIYCRG-UHFFFAOYSA-N
MW455.85 g/mol
LogP5.07
Rot. Bonds5

About 3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide

3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide (PubChem CID 25010224) has the molecular formula C22H16ClF2N5O2 and a molecular weight of 455.85 g/mol. Its IUPAC name is 3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide
PubChem CID25010224
Molecular FormulaC22H16ClF2N5O2
Molecular Weight455.85 g/mol
Exact Mass455.10
IUPAC Name3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide
SMILESO=C(NCc1cc(F)ccc1F)Nc1ccc2[nH]nc(NC(=O)c3cccc(Cl)c3)c2c1
InChIInChI=1S/C22H16ClF2N5O2/c23-14-3-1-2-12(8-14)21(31)28-20-17-10-16(5-7-19(17)29-30-20)27-22(32)26-11-13-9-15(24)4-6-18(13)25/h1-10H,11H2,(H2,26,27,32)(H2,28,29,30,31)
InChIKeyWLPTUEVKQIYCRG-UHFFFAOYSA-N
XLogP5.07
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.85
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide (CID 25010224) is 3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide is O=C(NCc1cc(F)ccc1F)Nc1ccc2[nH]nc(NC(=O)c3cccc(Cl)c3)c2c1.
What is the InChIKey of 3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide?
The InChIKey is WLPTUEVKQIYCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O2/c23-14-3-1-2-12(8-14)21(31)28-20-17-10-16(5-7-19(17)29-30-20)27-22(32)26-11-13-9-15(24)4-6-18(13)25/h1-10H,11H2,(H2,26,27,32)(H2,28,29,30,31).
What are the key properties of 3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide?
3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide has a molecular weight of 455.85 g/mol, XLogP of 5.07, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[(2,5-difluorophenyl)methylcarbamoylamino]-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 25010224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).