(2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid

C19H26FN3O3 — CID 162432617

IUPAC(2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILES[2H]CC(C)(C)[C@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(=O)O
InChIInChI=1S/C19H26FN3O3/c1-19(2,3)16(18(25)26)21-17(24)15-13-9-5-6-10-14(13)23(22-15)12-8-4-7-11-20/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3,(H,21,24)(H,25,26)/t16-/m1/s1/i1D
InChIKeyMVDXLPCBCLGFHC-KVBLEOAMSA-N
MW364.44 g/mol
LogP3.41
Rot. Bonds8

About (2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid

(2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 162432617) has the molecular formula C19H26FN3O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is (2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID162432617
Molecular FormulaC19H26FN3O3
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILES[2H]CC(C)(C)[C@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(=O)O
InChIInChI=1S/C19H26FN3O3/c1-19(2,3)16(18(25)26)21-17(24)15-13-9-5-6-10-14(13)23(22-15)12-8-4-7-11-20/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3,(H,21,24)(H,25,26)/t16-/m1/s1/i1D
InChIKeyMVDXLPCBCLGFHC-KVBLEOAMSA-N
XLogP3.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-(4-fluorobutyl)indazole-3-carbonyl]amino]-4-hydroxy-3,3-dimethylbutanoic acid
CID 166451397
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-hydroxypentyl)indazole-3-carboxamide
CID 132988664
4-[3-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]butanoic acid
CID 165361556
1-(5-fluoropentyl)indazole-3-carboxylic acid
CID 102334108
1-(3-aminopropyl)-N-[(2S)-1-(1,3-dihydroxypropan-2-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969944
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-(3-trimethylsilylpropyl)indazole-3-carboxamide
CID 172871875
3,3-dimethyl-2-[[1-(oxan-4-ylmethyl)indazole-3-carbonyl]amino]butanoic acid
CID 70969926
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-1-pent-4-ynylindazole-3-carboxamide
CID 169175694
1-(3-aminopropyl)-N-[1-(cyclobutylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969536
3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 68893087
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)indazole-3-carboxamide
CID 118964467
N-[2-(3-carbamoylphenyl)propan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide
CID 156818007

Frequently Asked Questions

What is the IUPAC name of (2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 162432617) is (2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid is [2H]CC(C)(C)[C@H](NC(=O)c1nn(CCCCCF)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is MVDXLPCBCLGFHC-KVBLEOAMSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-19(2,3)16(18(25)26)21-17(24)15-13-9-5-6-10-14(13)23(22-15)12-8-4-7-11-20/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3,(H,21,24)(H,25,26)/t16-/m1/s1/i1D.
What are the key properties of (2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
(2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 364.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-deuterio-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 162432617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).