3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

C35H41ClF3N7O3 — CID 175725731

IUPAC3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CN(CC5CCNC5)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H40ClN7O.C2HF3O2/c1-33(2,27-15-25(18-35)16-28(34)17-27)26-3-5-31(6-4-26)42-23-29-8-10-37-32(38-29)41-13-11-40(12-14-41)30-21-39(22-30)20-24-7-9-36-19-24;3-2(4,5)1(6)7/h3-6,8,10,15-17,24,30,36H,7,9,11-14,19-23H2,1-2H3;(H,6,7)
InChIKeyVLKWHDXEIYCYDL-UHFFFAOYSA-N
MW700.21 g/mol
LogP4.96
Rot. Bonds9

About 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175725731) has the molecular formula C35H41ClF3N7O3 and a molecular weight of 700.21 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID175725731
Molecular FormulaC35H41ClF3N7O3
Molecular Weight700.21 g/mol
Exact Mass699.29
IUPAC Name3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CN(CC5CCNC5)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H40ClN7O.C2HF3O2/c1-33(2,27-15-25(18-35)16-28(34)17-27)26-3-5-31(6-4-26)42-23-29-8-10-37-32(38-29)41-13-11-40(12-14-41)30-21-39(22-30)20-24-7-9-36-19-24;3-2(4,5)1(6)7/h3-6,8,10,15-17,24,30,36H,7,9,11-14,19-23H2,1-2H3;(H,6,7)
InChIKeyVLKWHDXEIYCYDL-UHFFFAOYSA-N
XLogP4.96
TPSA117.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.21
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 175725731) is 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is CC(C)(c1ccc(OCc2ccnc(N3CCN(C4CN(CC5CCNC5)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is VLKWHDXEIYCYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O.C2HF3O2/c1-33(2,27-15-25(18-35)16-28(34)17-27)26-3-5-31(6-4-26)42-23-29-8-10-37-32(38-29)41-13-11-40(12-14-41)30-21-39(22-30)20-24-7-9-36-19-24;3-2(4,5)1(6)7/h3-6,8,10,15-17,24,30,36H,7,9,11-14,19-23H2,1-2H3;(H,6,7).
What are the key properties of 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 700.21 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).