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

C25H20F3N7O2 — CID 58832642

IUPAC(2S)-2-amino-N-[[3-[5-(5-quinolin-2-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(-c3ccc4ccccc4n3)o2)c1
InChIInChI=1S/C25H20F3N7O2/c1-14(29)22(36)30-13-15-5-4-7-17(11-15)35-20(12-21(34-35)25(26,27)28)24-33-32-23(37-24)19-10-9-16-6-2-3-8-18(16)31-19/h2-12,14H,13,29H2,1H3,(H,30,36)/t14-/m0/s1
InChIKeyKYDXIHMDNAFDNG-AWEZNQCLSA-N
MW507.48 g/mol
LogP4.12
Rot. Bonds6

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

(2S)-2-amino-N-[[3-[5-(5-quinolin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 58832642) 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-2-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-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID58832642
Molecular FormulaC25H20F3N7O2
Molecular Weight507.48 g/mol
Exact Mass507.16
IUPAC Name(2S)-2-amino-N-[[3-[5-(5-quinolin-2-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(-c3ccc4ccccc4n3)o2)c1
InChIInChI=1S/C25H20F3N7O2/c1-14(29)22(36)30-13-15-5-4-7-17(11-15)35-20(12-21(34-35)25(26,27)28)24-33-32-23(37-24)19-10-9-16-6-2-3-8-18(16)31-19/h2-12,14H,13,29H2,1H3,(H,30,36)/t14-/m0/s1
InChIKeyKYDXIHMDNAFDNG-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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Related Compounds

(2S)-2-amino-N-[[3-[5-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832558
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(1R)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578503
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832646
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832671
(2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide
CID 68664054
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832667
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832609
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832549
[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid
CID 69453935
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
CID 86611420
2-amino-N-[(3-fluorophenyl)methyl]propanamide
CID 43123316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-(5-quinolin-2-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-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 58832642) is (2S)-2-amino-N-[[3-[5-(5-quinolin-2-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-2-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-2-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(-c3ccc4ccccc4n3)o2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-(5-quinolin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is KYDXIHMDNAFDNG-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20F3N7O2/c1-14(29)22(36)30-13-15-5-4-7-17(11-15)35-20(12-21(34-35)25(26,27)28)24-33-32-23(37-24)19-10-9-16-6-2-3-8-18(16)31-19/h2-12,14H,13,29H2,1H3,(H,30,36)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-(5-quinolin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-(5-quinolin-2-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-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 58832642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).