4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

C20H18F3N5OS — CID 91589566

IUPAC4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESN[C@H](CNc1ncc(-c2ccnc3c2CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5OS/c21-20(22,23)12-3-1-11(2-4-12)7-13(24)9-26-19-27-10-16(30-19)14-5-6-25-18-15(14)8-17(29)28-18/h1-6,10,13H,7-9,24H2,(H,26,27)(H,25,28,29)/t13-/m0/s1
InChIKeyUXFGKQIXCZRYBY-ZDUSSCGKSA-N
MW433.46 g/mol
LogP3.70
Rot. Bonds6

About 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (PubChem CID 91589566) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
PubChem CID91589566
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Name4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESN[C@H](CNc1ncc(-c2ccnc3c2CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N5OS/c21-20(22,23)12-3-1-11(2-4-12)7-13(24)9-26-19-27-10-16(30-19)14-5-6-25-18-15(14)8-17(29)28-18/h1-6,10,13H,7-9,24H2,(H,26,27)(H,25,28,29)/t13-/m0/s1
InChIKeyUXFGKQIXCZRYBY-ZDUSSCGKSA-N
XLogP3.70
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (CID 91589566) is 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is N[C@H](CNc1ncc(-c2ccnc3c2CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The InChIKey is UXFGKQIXCZRYBY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c21-20(22,23)12-3-1-11(2-4-12)7-13(24)9-26-19-27-10-16(30-19)14-5-6-25-18-15(14)8-17(29)28-18/h1-6,10,13H,7-9,24H2,(H,26,27)(H,25,28,29)/t13-/m0/s1.
What are the key properties of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one has a molecular weight of 433.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 91589566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).