[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

C28H25Cl3F6N4O2 — CID 87825457

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2c[nH]c3cccnc23)C[C@H]1Cc1ccc(Cl)c(O)c1
InChIInChI=1S/C28H23ClF6N4O2.2ClH/c29-22-4-3-16(9-24(22)40)8-21-15-38(14-18-13-37-23-2-1-5-36-25(18)23)6-7-39(21)26(41)17-10-19(27(30,31)32)12-20(11-17)28(33,34)35;;/h1-5,9-13,21,37,40H,6-8,14-15H2;2*1H/t21-;;/m1../s1
InChIKeyJEEHZTGRRJJILS-GHVWMZMZSA-N
MW669.88 g/mol
LogP7.37
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87825457) has the molecular formula C28H25Cl3F6N4O2 and a molecular weight of 669.88 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID87825457
Molecular FormulaC28H25Cl3F6N4O2
Molecular Weight669.88 g/mol
Exact Mass668.09
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2c[nH]c3cccnc23)C[C@H]1Cc1ccc(Cl)c(O)c1
InChIInChI=1S/C28H23ClF6N4O2.2ClH/c29-22-4-3-16(9-24(22)40)8-21-15-38(14-18-13-37-23-2-1-5-36-25(18)23)6-7-39(21)26(41)17-10-19(27(30,31)32)12-20(11-17)28(33,34)35;;/h1-5,9-13,21,37,40H,6-8,14-15H2;2*1H/t21-;;/m1../s1
InChIKeyJEEHZTGRRJJILS-GHVWMZMZSA-N
XLogP7.37
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.88
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (CID 87825457) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2c[nH]c3cccnc23)C[C@H]1Cc1ccc(Cl)c(O)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is JEEHZTGRRJJILS-GHVWMZMZSA-N. The full InChI is InChI=1S/C28H23ClF6N4O2.2ClH/c29-22-4-3-16(9-24(22)40)8-21-15-38(14-18-13-37-23-2-1-5-36-25(18)23)6-7-39(21)26(41)17-10-19(27(30,31)32)12-20(11-17)28(33,34)35;;/h1-5,9-13,21,37,40H,6-8,14-15H2;2*1H/t21-;;/m1../s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 669.88 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-chloro-3-hydroxyphenyl)methyl]-4-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87825457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).