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

C31H30F4N6O2 — CID 58587912

IUPAC2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@@H]3CCN(C)C3)c2)ccn1
InChIInChI=1S/C31H30F4N6O2/c1-36-28-15-19(10-13-37-28)23-5-4-12-38-30(23)43-22-7-8-25(32)24(17-22)29(42)39-26-16-20(31(33,34)35)6-9-27(26)41(3)21-11-14-40(2)18-21/h4-10,12-13,15-17,21H,11,14,18H2,1-3H3,(H,36,37)(H,39,42)/t21-/m1/s1
InChIKeyPLSGSGYOHYKLJR-OAQYLSRUSA-N
MW594.61 g/mol
LogP6.53
Rot. Bonds8

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

2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58587912) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.61 g/mol. Its IUPAC name is 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58587912
Molecular FormulaC31H30F4N6O2
Molecular Weight594.61 g/mol
Exact Mass594.24
IUPAC Name2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@@H]3CCN(C)C3)c2)ccn1
InChIInChI=1S/C31H30F4N6O2/c1-36-28-15-19(10-13-37-28)23-5-4-12-38-30(23)43-22-7-8-25(32)24(17-22)29(42)39-26-16-20(31(33,34)35)6-9-27(26)41(3)21-11-14-40(2)18-21/h4-10,12-13,15-17,21H,11,14,18H2,1-3H3,(H,36,37)(H,39,42)/t21-/m1/s1
InChIKeyPLSGSGYOHYKLJR-OAQYLSRUSA-N
XLogP6.53
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (CID 58587912) is 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is CNc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@@H]3CCN(C)C3)c2)ccn1.
What is the InChIKey of 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PLSGSGYOHYKLJR-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c1-36-28-15-19(10-13-37-28)23-5-4-12-38-30(23)43-22-7-8-25(32)24(17-22)29(42)39-26-16-20(31(33,34)35)6-9-27(26)41(3)21-11-14-40(2)18-21/h4-10,12-13,15-17,21H,11,14,18H2,1-3H3,(H,36,37)(H,39,42)/t21-/m1/s1.
What are the key properties of 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 594.61 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58587912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).