N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide

C25H17F6N5O5S2 — CID 11563653

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H17F6N5O5S2/c1-14-4-5-17(11-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-18(42(38,39)24(26,27)28)12-19(10-16)43(40,41)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
InChIKeyCVQFNWYYGRQVRE-UHFFFAOYSA-N
MW645.56 g/mol
LogP5.43
Rot. Bonds7

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide (PubChem CID 11563653) has the molecular formula C25H17F6N5O5S2 and a molecular weight of 645.56 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide
PubChem CID11563653
Molecular FormulaC25H17F6N5O5S2
Molecular Weight645.56 g/mol
Exact Mass645.06
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H17F6N5O5S2/c1-14-4-5-17(11-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-18(42(38,39)24(26,27)28)12-19(10-16)43(40,41)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
InChIKeyCVQFNWYYGRQVRE-UHFFFAOYSA-N
XLogP5.43
TPSA148.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide (CID 11563653) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide is Cc1ccc(NC(=O)c2cc(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide?
The InChIKey is CVQFNWYYGRQVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5O5S2/c1-14-4-5-17(11-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-18(42(38,39)24(26,27)28)12-19(10-16)43(40,41)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide has a molecular weight of 645.56 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 11563653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).