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

C21H18F3N7O2 — CID 44574242

IUPAC(2S)-2-amino-N-[[3-[5-(5-pyridin-4-yl-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(-c3ccncc3)o2)c1
InChIInChI=1S/C21H18F3N7O2/c1-12(25)18(32)27-11-13-3-2-4-15(9-13)31-16(10-17(30-31)21(22,23)24)20-29-28-19(33-20)14-5-7-26-8-6-14/h2-10,12H,11,25H2,1H3,(H,27,32)/t12-/m0/s1
InChIKeyGLQIIZNGIBNKAJ-LBPRGKRZSA-N
MW457.42 g/mol
LogP2.97
Rot. Bonds6

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

(2S)-2-amino-N-[[3-[5-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 44574242) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-(5-pyridin-4-yl-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-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID44574242
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name(2S)-2-amino-N-[[3-[5-(5-pyridin-4-yl-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(-c3ccncc3)o2)c1
InChIInChI=1S/C21H18F3N7O2/c1-12(25)18(32)27-11-13-3-2-4-15(9-13)31-16(10-17(30-31)21(22,23)24)20-29-28-19(33-20)14-5-7-26-8-6-14/h2-10,12H,11,25H2,1H3,(H,27,32)/t12-/m0/s1
InChIKeyGLQIIZNGIBNKAJ-LBPRGKRZSA-N
XLogP2.97
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-(5-pyridin-4-yl-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-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 44574242) is (2S)-2-amino-N-[[3-[5-(5-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-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(-c3ccncc3)o2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is GLQIIZNGIBNKAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-12(25)18(32)27-11-13-3-2-4-15(9-13)31-16(10-17(30-31)21(22,23)24)20-29-28-19(33-20)14-5-7-26-8-6-14/h2-10,12H,11,25H2,1H3,(H,27,32)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 457.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[5-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 44574242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).