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

C30H28F4N6O3 — CID 58588544

IUPAC2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(OC[C@@H]4CCCN4C)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C30H28F4N6O3/c1-35-29-37-11-9-26(39-29)23-6-3-10-36-28(23)43-21-7-8-25(31)24(16-21)27(41)38-19-13-18(30(32,33)34)14-22(15-19)42-17-20-5-4-12-40(20)2/h3,6-11,13-16,20H,4-5,12,17H2,1-2H3,(H,38,41)(H,35,37,39)/t20-/m0/s1
InChIKeyWEHUQURTUZSKHW-FQEVSTJZSA-N
MW596.59 g/mol
LogP6.26
Rot. Bonds9

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

2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58588544) has the molecular formula C30H28F4N6O3 and a molecular weight of 596.59 g/mol. Its IUPAC name is 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58588544
Molecular FormulaC30H28F4N6O3
Molecular Weight596.59 g/mol
Exact Mass596.22
IUPAC Name2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(OC[C@@H]4CCCN4C)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C30H28F4N6O3/c1-35-29-37-11-9-26(39-29)23-6-3-10-36-28(23)43-21-7-8-25(31)24(16-21)27(41)38-19-13-18(30(32,33)34)14-22(15-19)42-17-20-5-4-12-40(20)2/h3,6-11,13-16,20H,4-5,12,17H2,1-2H3,(H,38,41)(H,35,37,39)/t20-/m0/s1
InChIKeyWEHUQURTUZSKHW-FQEVSTJZSA-N
XLogP6.26
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.59
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 46207957
CID 46207957
CID 16109001
CID 16109001
CID 16108977
CID 16108977
CID 16040290
CID 16040290
CID 16108986
CID 16108986
CID 16108987
CID 16108987
CID 16108988
CID 16108988
CID 16108989
CID 16108989
CID 16108990
CID 16108990
CID 16108991
CID 16108991
CID 16108995
CID 16108995
CID 16108996
CID 16108996

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide (CID 58588544) is 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(OC[C@@H]4CCCN4C)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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WEHUQURTUZSKHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H28F4N6O3/c1-35-29-37-11-9-26(39-29)23-6-3-10-36-28(23)43-21-7-8-25(31)24(16-21)27(41)38-19-13-18(30(32,33)34)14-22(15-19)42-17-20-5-4-12-40(20)2/h3,6-11,13-16,20H,4-5,12,17H2,1-2H3,(H,38,41)(H,35,37,39)/t20-/m0/s1.
What are the key properties of 2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 596.59 g/mol, XLogP of 6.26, 9 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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58588544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).