(2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one

C18H16ClF3N2O — CID 131971019

IUPAC(2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one
SMILESC[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)N1CCc2cccnc21)C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O/c1-11(12-4-6-14(19)7-5-12)15(18(20,21)22)17(25)24-10-8-13-3-2-9-23-16(13)24/h2-7,9,11,15H,8,10H2,1H3/t11-,15+/m1/s1
InChIKeyNPGAURQQMLTQFM-ABAIWWIYSA-N
MW368.79 g/mol
LogP4.61
Rot. Bonds3

About (2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one

(2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one (PubChem CID 131971019) has the molecular formula C18H16ClF3N2O and a molecular weight of 368.79 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one.

Molecular Properties

Compound Name(2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one
PubChem CID131971019
Molecular FormulaC18H16ClF3N2O
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Name(2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one
SMILESC[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)N1CCc2cccnc21)C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O/c1-11(12-4-6-14(19)7-5-12)15(18(20,21)22)17(25)24-10-8-13-3-2-9-23-16(13)24/h2-7,9,11,15H,8,10H2,1H3/t11-,15+/m1/s1
InChIKeyNPGAURQQMLTQFM-ABAIWWIYSA-N
XLogP4.61
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one?
The IUPAC name of (2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one (CID 131971019) is (2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one.
What is the SMILES notation for (2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one?
The canonical SMILES for (2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one is C[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)N1CCc2cccnc21)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one?
The InChIKey is NPGAURQQMLTQFM-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O/c1-11(12-4-6-14(19)7-5-12)15(18(20,21)22)17(25)24-10-8-13-3-2-9-23-16(13)24/h2-7,9,11,15H,8,10H2,1H3/t11-,15+/m1/s1.
What are the key properties of (2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one?
(2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one has a molecular weight of 368.79 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-chlorophenyl)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-(trifluoromethyl)butan-1-one is sourced from PubChem (CID 131971019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).