(2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

C21H23F3N6O2 — CID 58832558

IUPAC(2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(C3CCCC3)o2)c1
InChIInChI=1S/C21H23F3N6O2/c1-12(25)18(31)26-11-13-5-4-8-15(9-13)30-16(10-17(29-30)21(22,23)24)20-28-27-19(32-20)14-6-2-3-7-14/h4-5,8-10,12,14H,2-3,6-7,11,25H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyZGEBJUKFHXRIDQ-LBPRGKRZSA-N
MW448.45 g/mol
LogP3.56
Rot. Bonds6

About (2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

(2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 58832558) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID58832558
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name(2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(C3CCCC3)o2)c1
InChIInChI=1S/C21H23F3N6O2/c1-12(25)18(31)26-11-13-5-4-8-15(9-13)30-16(10-17(29-30)21(22,23)24)20-28-27-19(32-20)14-6-2-3-7-14/h4-5,8-10,12,14H,2-3,6-7,11,25H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyZGEBJUKFHXRIDQ-LBPRGKRZSA-N
XLogP3.56
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 58832558) is (2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(C3CCCC3)o2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is ZGEBJUKFHXRIDQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-12(25)18(31)26-11-13-5-4-8-15(9-13)30-16(10-17(29-30)21(22,23)24)20-28-27-19(32-20)14-6-2-3-7-14/h4-5,8-10,12,14H,2-3,6-7,11,25H2,1H3,(H,26,31)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 448.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 58832558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).