2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide

C29H27F4N7O3 — CID 69376080

IUPAC2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(OC[C@]4(C)CCCN4)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C29H27F4N7O3/c1-28(8-4-10-38-28)15-42-20-12-17(29(31,32)33)11-18(13-20)39-25(41)22-14-19(6-7-23(22)30)43-26-21(5-3-9-35-26)24-36-16-37-27(34-2)40-24/h3,5-7,9,11-14,16,38H,4,8,10,15H2,1-2H3,(H,39,41)(H,34,36,37,40)/t28-/m0/s1
InChIKeyUOFONFUEDKGDCT-NDEPHWFRSA-N
MW597.57 g/mol
LogP5.70
Rot. Bonds9

About 2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide

2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 69376080) has the molecular formula C29H27F4N7O3 and a molecular weight of 597.57 g/mol. Its IUPAC name is 2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID69376080
Molecular FormulaC29H27F4N7O3
Molecular Weight597.57 g/mol
Exact Mass597.21
IUPAC Name2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(OC[C@]4(C)CCCN4)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C29H27F4N7O3/c1-28(8-4-10-38-28)15-42-20-12-17(29(31,32)33)11-18(13-20)39-25(41)22-14-19(6-7-23(22)30)43-26-21(5-3-9-35-26)24-36-16-37-27(34-2)40-24/h3,5-7,9,11-14,16,38H,4,8,10,15H2,1-2H3,(H,39,41)(H,34,36,37,40)/t28-/m0/s1
InChIKeyUOFONFUEDKGDCT-NDEPHWFRSA-N
XLogP5.70
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide (CID 69376080) is 2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide is CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(OC[C@]4(C)CCCN4)cc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UOFONFUEDKGDCT-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H27F4N7O3/c1-28(8-4-10-38-28)15-42-20-12-17(29(31,32)33)11-18(13-20)39-25(41)22-14-19(6-7-23(22)30)43-26-21(5-3-9-35-26)24-36-16-37-27(34-2)40-24/h3,5-7,9,11-14,16,38H,4,8,10,15H2,1-2H3,(H,39,41)(H,34,36,37,40)/t28-/m0/s1.
What are the key properties of 2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 597.57 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 69376080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).