N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide

C31H32F3N7O2 — CID 66970269

IUPACN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCC(N(C)C)C3)ccc2C)n1
InChIInChI=1S/C31H32F3N7O2/c1-19-7-8-20(16-27(19)43-29-23(6-5-13-36-29)24-11-14-37-30(35-2)39-24)28(42)38-25-17-21(31(32,33)34)9-10-26(25)41-15-12-22(18-41)40(3)4/h5-11,13-14,16-17,22H,12,15,18H2,1-4H3,(H,38,42)(H,35,37,39)
InChIKeyDFDZQSVHLYOWRV-UHFFFAOYSA-N
MW591.64 g/mol
LogP6.09
Rot. Bonds8

About N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide

N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide (PubChem CID 66970269) has the molecular formula C31H32F3N7O2 and a molecular weight of 591.64 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
PubChem CID66970269
Molecular FormulaC31H32F3N7O2
Molecular Weight591.64 g/mol
Exact Mass591.26
IUPAC NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCC(N(C)C)C3)ccc2C)n1
InChIInChI=1S/C31H32F3N7O2/c1-19-7-8-20(16-27(19)43-29-23(6-5-13-36-29)24-11-14-37-30(35-2)39-24)28(42)38-25-17-21(31(32,33)34)9-10-26(25)41-15-12-22(18-41)40(3)4/h5-11,13-14,16-17,22H,12,15,18H2,1-4H3,(H,38,42)(H,35,37,39)
InChIKeyDFDZQSVHLYOWRV-UHFFFAOYSA-N
XLogP6.09
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
The IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide (CID 66970269) is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
The canonical SMILES for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide is CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCC(N(C)C)C3)ccc2C)n1.
What is the InChIKey of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
The InChIKey is DFDZQSVHLYOWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O2/c1-19-7-8-20(16-27(19)43-29-23(6-5-13-36-29)24-11-14-37-30(35-2)39-24)28(42)38-25-17-21(31(32,33)34)9-10-26(25)41-15-12-22(18-41)40(3)4/h5-11,13-14,16-17,22H,12,15,18H2,1-4H3,(H,38,42)(H,35,37,39).
What are the key properties of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide has a molecular weight of 591.64 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 66970269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).