2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide

C26H21ClFN5O3 — CID 71130957

IUPAC2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(CF)c4)ccc3Cl)cn2)cc1
InChIInChI=1S/C26H21ClFN5O3/c1-36-21-8-5-18(6-9-21)33-26-29-14-20(15-30-26)32-25(35)22-12-19(7-10-23(22)27)31-24(34)17-4-2-3-16(11-17)13-28/h2-12,14-15H,13H2,1H3,(H,31,34)(H,32,35)(H,29,30,33)
InChIKeyQFJABCDCYKRUBF-UHFFFAOYSA-N
MW505.94 g/mol
LogP5.86
Rot. Bonds8

About 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide

2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide (PubChem CID 71130957) has the molecular formula C26H21ClFN5O3 and a molecular weight of 505.94 g/mol. Its IUPAC name is 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide
PubChem CID71130957
Molecular FormulaC26H21ClFN5O3
Molecular Weight505.94 g/mol
Exact Mass505.13
IUPAC Name2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(CF)c4)ccc3Cl)cn2)cc1
InChIInChI=1S/C26H21ClFN5O3/c1-36-21-8-5-18(6-9-21)33-26-29-14-20(15-30-26)32-25(35)22-12-19(7-10-23(22)27)31-24(34)17-4-2-3-16(11-17)13-28/h2-12,14-15H,13H2,1H3,(H,31,34)(H,32,35)(H,29,30,33)
InChIKeyQFJABCDCYKRUBF-UHFFFAOYSA-N
XLogP5.86
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.94
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide?
The IUPAC name of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide (CID 71130957) is 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide is COc1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(CF)c4)ccc3Cl)cn2)cc1.
What is the InChIKey of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide?
The InChIKey is QFJABCDCYKRUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O3/c1-36-21-8-5-18(6-9-21)33-26-29-14-20(15-30-26)32-25(35)22-12-19(7-10-23(22)27)31-24(34)17-4-2-3-16(11-17)13-28/h2-12,14-15H,13H2,1H3,(H,31,34)(H,32,35)(H,29,30,33).
What are the key properties of 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide?
2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide has a molecular weight of 505.94 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-(4-methoxyanilino)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 71130957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).