2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C28H26F5N5O4 — CID 58522557

IUPAC2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C)C[C@H]2F)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
InChIInChI=1S/C28H26F5N5O4/c1-38-9-8-19(18(30)13-38)35-25(40)15-10-23(41-2)20(11-17(15)29)36-27-34-12-16(28(31,32)33)26(37-27)42-22-5-3-4-14-6-7-21(39)24(14)22/h3-5,10-12,18-19H,6-9,13H2,1-2H3,(H,35,40)(H,34,36,37)/t18-,19-/m1/s1
InChIKeyQKCSOFLQSGMOTA-RTBURBONSA-N
MW591.54 g/mol
LogP5.08
Rot. Bonds7

About 2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522557) has the molecular formula C28H26F5N5O4 and a molecular weight of 591.54 g/mol. Its IUPAC name is 2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58522557
Molecular FormulaC28H26F5N5O4
Molecular Weight591.54 g/mol
Exact Mass591.19
IUPAC Name2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C)C[C@H]2F)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
InChIInChI=1S/C28H26F5N5O4/c1-38-9-8-19(18(30)13-38)35-25(40)15-10-23(41-2)20(11-17(15)29)36-27-34-12-16(28(31,32)33)26(37-27)42-22-5-3-4-14-6-7-21(39)24(14)22/h3-5,10-12,18-19H,6-9,13H2,1-2H3,(H,35,40)(H,34,36,37)/t18-,19-/m1/s1
InChIKeyQKCSOFLQSGMOTA-RTBURBONSA-N
XLogP5.08
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522557) is 2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N[C@@H]2CCN(C)C[C@H]2F)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1.
What is the InChIKey of 2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is QKCSOFLQSGMOTA-RTBURBONSA-N. The full InChI is InChI=1S/C28H26F5N5O4/c1-38-9-8-19(18(30)13-38)35-25(40)15-10-23(41-2)20(11-17(15)29)36-27-34-12-16(28(31,32)33)26(37-27)42-22-5-3-4-14-6-7-21(39)24(14)22/h3-5,10-12,18-19H,6-9,13H2,1-2H3,(H,35,40)(H,34,36,37)/t18-,19-/m1/s1.
What are the key properties of 2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 591.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).