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

C25H20F3N7O2 — CID 58832585

IUPAC(2S)-2-amino-N-[[3-[5-(5-quinolin-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(-c3ccnc4ccccc34)o2)c1
InChIInChI=1S/C25H20F3N7O2/c1-14(29)22(36)31-13-15-5-4-6-16(11-15)35-20(12-21(34-35)25(26,27)28)24-33-32-23(37-24)18-9-10-30-19-8-3-2-7-17(18)19/h2-12,14H,13,29H2,1H3,(H,31,36)/t14-/m0/s1
InChIKeyYOUNIBCRWHBHNN-AWEZNQCLSA-N
MW507.48 g/mol
LogP4.12
Rot. Bonds6

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

(2S)-2-amino-N-[[3-[5-(5-quinolin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 58832585) has the molecular formula C25H20F3N7O2 and a molecular weight of 507.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-(5-quinolin-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-quinolin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID58832585
Molecular FormulaC25H20F3N7O2
Molecular Weight507.48 g/mol
Exact Mass507.16
IUPAC Name(2S)-2-amino-N-[[3-[5-(5-quinolin-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(-c3ccnc4ccccc34)o2)c1
InChIInChI=1S/C25H20F3N7O2/c1-14(29)22(36)31-13-15-5-4-6-16(11-15)35-20(12-21(34-35)25(26,27)28)24-33-32-23(37-24)18-9-10-30-19-8-3-2-7-17(18)19/h2-12,14H,13,29H2,1H3,(H,31,36)/t14-/m0/s1
InChIKeyYOUNIBCRWHBHNN-AWEZNQCLSA-N
XLogP4.12
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.12
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-quinolin-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-quinolin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 58832585) is (2S)-2-amino-N-[[3-[5-(5-quinolin-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-quinolin-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-quinolin-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(-c3ccnc4ccccc34)o2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-(5-quinolin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is YOUNIBCRWHBHNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20F3N7O2/c1-14(29)22(36)31-13-15-5-4-6-16(11-15)35-20(12-21(34-35)25(26,27)28)24-33-32-23(37-24)18-9-10-30-19-8-3-2-7-17(18)19/h2-12,14H,13,29H2,1H3,(H,31,36)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-(5-quinolin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-(5-quinolin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 507.48 g/mol, XLogP of 4.12, 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-quinolin-4-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 58832585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).