2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide

C23H22ClF3N4O2 — CID 168967987

IUPAC2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide
SMILESCC(C)n1ncc2c(NC(=O)c3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)cccc21
InChIInChI=1S/C23H22ClF3N4O2/c1-13(2)31-19-5-3-4-18(16(19)12-29-31)30-20(32)15-10-14(6-7-17(15)24)11-28-21(33)22(8-9-22)23(25,26)27/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,28,33)(H,30,32)
InChIKeySFJLPASMALXBIJ-UHFFFAOYSA-N
MW478.90 g/mol
LogP5.48
Rot. Bonds6

About 2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide

2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide (PubChem CID 168967987) has the molecular formula C23H22ClF3N4O2 and a molecular weight of 478.90 g/mol. Its IUPAC name is 2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide
PubChem CID168967987
Molecular FormulaC23H22ClF3N4O2
Molecular Weight478.90 g/mol
Exact Mass478.14
IUPAC Name2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide
SMILESCC(C)n1ncc2c(NC(=O)c3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)cccc21
InChIInChI=1S/C23H22ClF3N4O2/c1-13(2)31-19-5-3-4-18(16(19)12-29-31)30-20(32)15-10-14(6-7-17(15)24)11-28-21(33)22(8-9-22)23(25,26)27/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,28,33)(H,30,32)
InChIKeySFJLPASMALXBIJ-UHFFFAOYSA-N
XLogP5.48
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide?
The IUPAC name of 2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide (CID 168967987) is 2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide?
The canonical SMILES for 2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide is CC(C)n1ncc2c(NC(=O)c3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)cccc21.
What is the InChIKey of 2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide?
The InChIKey is SFJLPASMALXBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2/c1-13(2)31-19-5-3-4-18(16(19)12-29-31)30-20(32)15-10-14(6-7-17(15)24)11-28-21(33)22(8-9-22)23(25,26)27/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,28,33)(H,30,32).
What are the key properties of 2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide?
2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide has a molecular weight of 478.90 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide is sourced from PubChem (CID 168967987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).