N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

C66H59F3N14O3S2 — CID 87795823

IUPACN-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Nc1ncc(-c2cccnc2)[nH]1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C27H28N6O.C23H17F3N4OS.C16H14N4OS/c1-19-6-11-23(15-24(19)31-27-29-17-25(32-27)22-5-4-12-28-16-22)30-26(34)21-9-7-20(8-10-21)18-33-13-2-3-14-33;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-10-4-5-11(15(17)21)7-13(10)19-16-20-14(9-22-16)12-3-2-6-18-8-12/h4-12,15-17H,2-3,13-14,18H2,1H3,(H,30,34)(H2,29,31,32);2-13H,1H3,(H,28,31)(H,29,30);2-9H,1H3,(H2,17,21)(H,19,20)
InChIKeyOYPUDJCTTUEMFP-UHFFFAOYSA-N
MW1217.42 g/mol
LogP15.26
Rot. Bonds16

About N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 87795823) has the molecular formula C66H59F3N14O3S2 and a molecular weight of 1217.42 g/mol. Its IUPAC name is N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID87795823
Molecular FormulaC66H59F3N14O3S2
Molecular Weight1217.42 g/mol
Exact Mass1216.43
IUPAC NameN-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Nc1ncc(-c2cccnc2)[nH]1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C27H28N6O.C23H17F3N4OS.C16H14N4OS/c1-19-6-11-23(15-24(19)31-27-29-17-25(32-27)22-5-4-12-28-16-22)30-26(34)21-9-7-20(8-10-21)18-33-13-2-3-14-33;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-10-4-5-11(15(17)21)7-13(10)19-16-20-14(9-22-16)12-3-2-6-18-8-12/h4-12,15-17H,2-3,13-14,18H2,1H3,(H,30,34)(H2,29,31,32);2-13H,1H3,(H,28,31)(H,29,30);2-9H,1H3,(H2,17,21)(H,19,20)
InChIKeyOYPUDJCTTUEMFP-UHFFFAOYSA-N
XLogP15.26
TPSA233.75 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001217.42
LogP ≤ 515.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 87795823) is N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(C(N)=O)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Nc1ncc(-c2cccnc2)[nH]1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OYPUDJCTTUEMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O.C23H17F3N4OS.C16H14N4OS/c1-19-6-11-23(15-24(19)31-27-29-17-25(32-27)22-5-4-12-28-16-22)30-26(34)21-9-7-20(8-10-21)18-33-13-2-3-14-33;1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-10-4-5-11(15(17)21)7-13(10)19-16-20-14(9-22-16)12-3-2-6-18-8-12/h4-12,15-17H,2-3,13-14,18H2,1H3,(H,30,34)(H2,29,31,32);2-13H,1H3,(H,28,31)(H,29,30);2-9H,1H3,(H2,17,21)(H,19,20).
What are the key properties of N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1217.42 g/mol, XLogP of 15.26, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87795823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).