4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide

C25H25FN4O — CID 23570938

IUPAC4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide
SMILESCc1[nH]nc2ccc(NC(=O)CCC(NCc3ccccc3)c3ccccc3F)cc12
InChIInChI=1S/C25H25FN4O/c1-17-21-15-19(11-12-24(21)30-29-17)28-25(31)14-13-23(20-9-5-6-10-22(20)26)27-16-18-7-3-2-4-8-18/h2-12,15,23,27H,13-14,16H2,1H3,(H,28,31)(H,29,30)
InChIKeyNIBFNXXPDMTIRI-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.26
Rot. Bonds8

About 4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide

4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide (PubChem CID 23570938) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide.

Molecular Properties

Compound Name4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide
PubChem CID23570938
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide
SMILESCc1[nH]nc2ccc(NC(=O)CCC(NCc3ccccc3)c3ccccc3F)cc12
InChIInChI=1S/C25H25FN4O/c1-17-21-15-19(11-12-24(21)30-29-17)28-25(31)14-13-23(20-9-5-6-10-22(20)26)27-16-18-7-3-2-4-8-18/h2-12,15,23,27H,13-14,16H2,1H3,(H,28,31)(H,29,30)
InChIKeyNIBFNXXPDMTIRI-UHFFFAOYSA-N
XLogP5.26
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 18086041
tert-butyl N-(3-methyl-2H-indazol-5-yl)carbamate
CID 22567266
N-(3-fluoro-4-methylphenyl)-3-phenylpropanamide
CID 668304
2-(2,4-difluorophenoxy)-N-(3-methyl-2H-indazol-6-yl)acetamide
CID 75397988
4-amino-2-(3-methoxyphenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide
CID 23570880
(2S)-2-(benzylamino)-2-(2-fluorophenyl)acetic acid
CID 26985403
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9307246
N-(3,4-difluorophenyl)-2-(1-phenylethylamino)acetamide
CID 78289102
N-benzyl-N'-(4-methylphenyl)decanediamide
CID 173311347
2-[[(1S)-1-(2,3-difluorophenyl)ethyl]amino]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 97334834
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 9306767
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1S)-1-(2-fluorophenyl)ethyl]sulfonylacetamide
CID 97108726

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide?
The IUPAC name of 4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide (CID 23570938) is 4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide.
What is the SMILES notation for 4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide?
The canonical SMILES for 4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide is Cc1[nH]nc2ccc(NC(=O)CCC(NCc3ccccc3)c3ccccc3F)cc12.
What is the InChIKey of 4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide?
The InChIKey is NIBFNXXPDMTIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-17-21-15-19(11-12-24(21)30-29-17)28-25(31)14-13-23(20-9-5-6-10-22(20)26)27-16-18-7-3-2-4-8-18/h2-12,15,23,27H,13-14,16H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide?
4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide has a molecular weight of 416.50 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-4-(2-fluorophenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide is sourced from PubChem (CID 23570938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).