(3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid

C25H27ClF3N3O2 — CID 175848144

IUPAC(3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid
SMILESC[C@H]([C@@H](CNc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc2cnn(C)c2c1)C(F)(F)F
InChIInChI=1S/C25H27ClF3N3O2/c1-14(25(27,28)29)20(17-5-6-18-12-31-32(2)23(18)10-17)13-30-22-9-16(7-8-21(22)26)19(11-24(33)34)15-3-4-15/h5-10,12,14-15,19-20,30H,3-4,11,13H2,1-2H3,(H,33,34)/t14-,19+,20-/m1/s1
InChIKeyHCSATXNCWLXYFJ-VOBQZIQPSA-N
MW493.96 g/mol
LogP6.59
Rot. Bonds9

About (3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 175848144) has the molecular formula C25H27ClF3N3O2 and a molecular weight of 493.96 g/mol. Its IUPAC name is (3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid
PubChem CID175848144
Molecular FormulaC25H27ClF3N3O2
Molecular Weight493.96 g/mol
Exact Mass493.17
IUPAC Name(3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid
SMILESC[C@H]([C@@H](CNc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc2cnn(C)c2c1)C(F)(F)F
InChIInChI=1S/C25H27ClF3N3O2/c1-14(25(27,28)29)20(17-5-6-18-12-31-32(2)23(18)10-17)13-30-22-9-16(7-8-21(22)26)19(11-24(33)34)15-3-4-15/h5-10,12,14-15,19-20,30H,3-4,11,13H2,1-2H3,(H,33,34)/t14-,19+,20-/m1/s1
InChIKeyHCSATXNCWLXYFJ-VOBQZIQPSA-N
XLogP6.59
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid (CID 175848144) is (3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid is C[C@H]([C@@H](CNc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc2cnn(C)c2c1)C(F)(F)F.
What is the InChIKey of (3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is HCSATXNCWLXYFJ-VOBQZIQPSA-N. The full InChI is InChI=1S/C25H27ClF3N3O2/c1-14(25(27,28)29)20(17-5-6-18-12-31-32(2)23(18)10-17)13-30-22-9-16(7-8-21(22)26)19(11-24(33)34)15-3-4-15/h5-10,12,14-15,19-20,30H,3-4,11,13H2,1-2H3,(H,33,34)/t14-,19+,20-/m1/s1.
What are the key properties of (3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 493.96 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(1-methylindazol-6-yl)butyl]amino]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 175848144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).