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

C23H22F3N7O3 — CID 44574306

IUPAC(2S)-2-amino-N-[[3-[5-[5-(2-methoxyanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESCOc1ccccc1Nc1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)o1
InChIInChI=1S/C23H22F3N7O3/c1-13(27)20(34)28-12-14-6-5-7-15(10-14)33-17(11-19(32-33)23(24,25)26)21-30-31-22(36-21)29-16-8-3-4-9-18(16)35-2/h3-11,13H,12,27H2,1-2H3,(H,28,34)(H,29,31)/t13-/m0/s1
InChIKeyJHJFTIQINCAVTE-ZDUSSCGKSA-N
MW501.47 g/mol
LogP3.66
Rot. Bonds8

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

(2S)-2-amino-N-[[3-[5-[5-(2-methoxyanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 44574306) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-[5-(2-methoxyanilino)-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-(2-methoxyanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID44574306
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Name(2S)-2-amino-N-[[3-[5-[5-(2-methoxyanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESCOc1ccccc1Nc1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)o1
InChIInChI=1S/C23H22F3N7O3/c1-13(27)20(34)28-12-14-6-5-7-15(10-14)33-17(11-19(32-33)23(24,25)26)21-30-31-22(36-21)29-16-8-3-4-9-18(16)35-2/h3-11,13H,12,27H2,1-2H3,(H,28,34)(H,29,31)/t13-/m0/s1
InChIKeyJHJFTIQINCAVTE-ZDUSSCGKSA-N
XLogP3.66
TPSA133.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(S)-2-amino-N-(3-(5-(5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574264
(S)-2-amino-N-(3-(5-(5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574265
(S)-2-amino-N-(3-(5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574239
N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine
CID 46879426
(S)-1-(3-(5-(1-aminoethyl)-1H-1,2,4-triazol-3-yl)phenyl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46879864
N-(2-methoxybenzyl)-1-(3-((pyrrolidin-3-ylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880003
N-[5-(1,3-dimethyl-1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 25818926
(2S)-2-amino-N-[[3-[5-[5-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832551
(2S)-2-amino-N-[[3-[5-[5-(2-methoxy-5-phenylanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832560
(2S)-2-amino-N-[[3-[5-(5-anilino-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832561
N-(3-(5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)-2-aminopropanamide
CID 58832590
(2S)-2-amino-N-[[3-[5-[5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(2-methoxyanilino)-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-(2-methoxyanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 44574306) is (2S)-2-amino-N-[[3-[5-[5-(2-methoxyanilino)-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-(2-methoxyanilino)-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-(2-methoxyanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is COc1ccccc1Nc1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)o1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-[5-(2-methoxyanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is JHJFTIQINCAVTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-13(27)20(34)28-12-14-6-5-7-15(10-14)33-17(11-19(32-33)23(24,25)26)21-30-31-22(36-21)29-16-8-3-4-9-18(16)35-2/h3-11,13H,12,27H2,1-2H3,(H,28,34)(H,29,31)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-[5-(2-methoxyanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-[5-(2-methoxyanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 501.47 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[5-[5-(2-methoxyanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 44574306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).