4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide

C26H25ClFN5O2 — CID 10239091

IUPAC4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide
SMILESNCCC(C(=O)Nc1ccc2[nH]nc(NC(=O)CCc3ccccc3)c2c1)c1cccc(Cl)c1F
InChIInChI=1S/C26H25ClFN5O2/c27-21-8-4-7-18(24(21)28)19(13-14-29)26(35)30-17-10-11-22-20(15-17)25(33-32-22)31-23(34)12-9-16-5-2-1-3-6-16/h1-8,10-11,15,19H,9,12-14,29H2,(H,30,35)(H2,31,32,33,34)
InChIKeyCZJHKEXWADIHII-UHFFFAOYSA-N
MW493.97 g/mol
LogP5.00
Rot. Bonds9

About 4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide

4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide (PubChem CID 10239091) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is 4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide.

Molecular Properties

Compound Name4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide
PubChem CID10239091
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC Name4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide
SMILESNCCC(C(=O)Nc1ccc2[nH]nc(NC(=O)CCc3ccccc3)c2c1)c1cccc(Cl)c1F
InChIInChI=1S/C26H25ClFN5O2/c27-21-8-4-7-18(24(21)28)19(13-14-29)26(35)30-17-10-11-22-20(15-17)25(33-32-22)31-23(34)12-9-16-5-2-1-3-6-16/h1-8,10-11,15,19H,9,12-14,29H2,(H,30,35)(H2,31,32,33,34)
InChIKeyCZJHKEXWADIHII-UHFFFAOYSA-N
XLogP5.00
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide?
The IUPAC name of 4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide (CID 10239091) is 4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide.
What is the SMILES notation for 4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide?
The canonical SMILES for 4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide is NCCC(C(=O)Nc1ccc2[nH]nc(NC(=O)CCc3ccccc3)c2c1)c1cccc(Cl)c1F.
What is the InChIKey of 4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide?
The InChIKey is CZJHKEXWADIHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c27-21-8-4-7-18(24(21)28)19(13-14-29)26(35)30-17-10-11-22-20(15-17)25(33-32-22)31-23(34)12-9-16-5-2-1-3-6-16/h1-8,10-11,15,19H,9,12-14,29H2,(H,30,35)(H2,31,32,33,34).
What are the key properties of 4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide?
4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide has a molecular weight of 493.97 g/mol, XLogP of 5.00, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-chloro-2-fluorophenyl)-N-[3-(3-phenylpropanoylamino)-1H-indazol-5-yl]butanamide is sourced from PubChem (CID 10239091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).