(3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid

C16H17ClF3N3O3 — CID 143577142

IUPAC(3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid
SMILESCN(Cc1c(C[C@H](C=O)CC(=O)O)cc(Cl)c2[nH]ncc12)CC(F)(F)F
InChIInChI=1S/C16H17ClF3N3O3/c1-23(8-16(18,19)20)6-12-10(2-9(7-24)3-14(25)26)4-13(17)15-11(12)5-21-22-15/h4-5,7,9H,2-3,6,8H2,1H3,(H,21,22)(H,25,26)/t9-/m0/s1
InChIKeyCZNZAPSPVABKFV-VIFPVBQESA-N
MW391.78 g/mol
LogP3.04
Rot. Bonds8

About (3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid

(3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid (PubChem CID 143577142) has the molecular formula C16H17ClF3N3O3 and a molecular weight of 391.78 g/mol. Its IUPAC name is (3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid
PubChem CID143577142
Molecular FormulaC16H17ClF3N3O3
Molecular Weight391.78 g/mol
Exact Mass391.09
IUPAC Name(3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid
SMILESCN(Cc1c(C[C@H](C=O)CC(=O)O)cc(Cl)c2[nH]ncc12)CC(F)(F)F
InChIInChI=1S/C16H17ClF3N3O3/c1-23(8-16(18,19)20)6-12-10(2-9(7-24)3-14(25)26)4-13(17)15-11(12)5-21-22-15/h4-5,7,9H,2-3,6,8H2,1H3,(H,21,22)(H,25,26)/t9-/m0/s1
InChIKeyCZNZAPSPVABKFV-VIFPVBQESA-N
XLogP3.04
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid (CID 143577142) is (3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid is CN(Cc1c(C[C@H](C=O)CC(=O)O)cc(Cl)c2[nH]ncc12)CC(F)(F)F.
What is the InChIKey of (3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid?
The InChIKey is CZNZAPSPVABKFV-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17ClF3N3O3/c1-23(8-16(18,19)20)6-12-10(2-9(7-24)3-14(25)26)4-13(17)15-11(12)5-21-22-15/h4-5,7,9H,2-3,6,8H2,1H3,(H,21,22)(H,25,26)/t9-/m0/s1.
What are the key properties of (3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid?
(3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid has a molecular weight of 391.78 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 143577142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).