(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride

C30H33Cl3F3N5O — CID 87572479

IUPAC(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(F)(F)F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C30H31ClF3N5O.2ClH/c1-19(2)36-18-26(20-6-8-23(31)9-7-20)29(40)39-14-12-38(13-15-39)27-24-10-11-35-28(24)37-17-25(27)21-4-3-5-22(16-21)30(32,33)34;;/h3-11,16-17,19,26,36H,12-15,18H2,1-2H3,(H,35,37);2*1H/t26-;;/m1../s1
InChIKeyYXDFIPKKCFTSNU-FBHGDYMESA-N
MW642.98 g/mol
LogP7.18
Rot. Bonds7

About (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride

(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 87572479) has the molecular formula C30H33Cl3F3N5O and a molecular weight of 642.98 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID87572479
Molecular FormulaC30H33Cl3F3N5O
Molecular Weight642.98 g/mol
Exact Mass641.17
IUPAC Name(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(F)(F)F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C30H31ClF3N5O.2ClH/c1-19(2)36-18-26(20-6-8-23(31)9-7-20)29(40)39-14-12-38(13-15-39)27-24-10-11-35-28(24)37-17-25(27)21-4-3-5-22(16-21)30(32,33)34;;/h3-11,16-17,19,26,36H,12-15,18H2,1-2H3,(H,35,37);2*1H/t26-;;/m1../s1
InChIKeyYXDFIPKKCFTSNU-FBHGDYMESA-N
XLogP7.18
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.98
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride (CID 87572479) is (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride is CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(F)(F)F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is YXDFIPKKCFTSNU-FBHGDYMESA-N. The full InChI is InChI=1S/C30H31ClF3N5O.2ClH/c1-19(2)36-18-26(20-6-8-23(31)9-7-20)29(40)39-14-12-38(13-15-39)27-24-10-11-35-28(24)37-17-25(27)21-4-3-5-22(16-21)30(32,33)34;;/h3-11,16-17,19,26,36H,12-15,18H2,1-2H3,(H,35,37);2*1H/t26-;;/m1../s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride?
(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 642.98 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 87572479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).