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

C30H29F4N7O2 — CID 58588013

IUPAC2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C30H29F4N7O2/c1-35-29-37-9-7-26(39-29)23-4-3-8-36-28(23)43-22-5-6-25(31)24(17-22)27(42)38-21-15-19(14-20(16-21)30(32,33)34)18-41-12-10-40(2)11-13-41/h3-9,14-17H,10-13,18H2,1-2H3,(H,38,42)(H,35,37,39)
InChIKeyFSMUCFFGSZJENV-UHFFFAOYSA-N
MW595.60 g/mol
LogP5.53
Rot. Bonds8

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

2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58588013) has the molecular formula C30H29F4N7O2 and a molecular weight of 595.60 g/mol. Its IUPAC name is 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58588013
Molecular FormulaC30H29F4N7O2
Molecular Weight595.60 g/mol
Exact Mass595.23
IUPAC Name2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C30H29F4N7O2/c1-35-29-37-9-7-26(39-29)23-4-3-8-36-28(23)43-22-5-6-25(31)24(17-22)27(42)38-21-15-19(14-20(16-21)30(32,33)34)18-41-12-10-40(2)11-13-41/h3-9,14-17H,10-13,18H2,1-2H3,(H,38,42)(H,35,37,39)
InChIKeyFSMUCFFGSZJENV-UHFFFAOYSA-N
XLogP5.53
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58588013) is 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FSMUCFFGSZJENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N7O2/c1-35-29-37-9-7-26(39-29)23-4-3-8-36-28(23)43-22-5-6-25(31)24(17-22)27(42)38-21-15-19(14-20(16-21)30(32,33)34)18-41-12-10-40(2)11-13-41/h3-9,14-17H,10-13,18H2,1-2H3,(H,38,42)(H,35,37,39).
What are the key properties of 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 595.60 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58588013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).