N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C108H81ClF12N22O4S — CID 158397688

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 158397688) has the molecular formula C108H81ClF12N22O4S and a molecular weight of 2046.48 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 158397688
• Molecular Formula: C108H81ClF12N22O4S
• Molecular Weight: 2046.48 g/mol
• Exact Mass: 2044.60
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1
• InChI: InChI=1S/C27H19ClF3N5O.C27H21F3N6O.C27H21F3N6S.C27H20F3N5O2/c1-15-4-5-16(26(37)35-22-13-19(27(29,30)31)6-7-20(22)28)11-18(15)12-23-34-21-8-10-33-25(21)24(36-23)17-3-2-9-32-14-17;2*1-16-7-8-21(34-26(37)33-20-6-2-5-19(14-20)27(28,29)30)12-18(16)13-23-35-22-9-11-32-25(22)24(36-23)17-4-3-10-31-15-17;1-37-22-8-7-16(26(36)33-20-6-2-5-19(14-20)27(28,29)30)12-18(22)13-23-34-21-9-11-32-25(21)24(35-23)17-4-3-10-31-15-17/h2-11,13-14,33H,12H2,1H3,(H,35,37);2*2-12,14-15,32H,13H2,1H3,(H2,33,34,37);2-12,14-15,32H,13H2,1H3,(H,33,36)
• InChIKey: GXSFVRUENOYBGF-UHFFFAOYSA-N
• XLogP: 26.06
• TPSA: 350.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.48
LogP ≤ 5	26.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 158397688) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is GXSFVRUENOYBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N5O.C27H21F3N6O.C27H21F3N6S.C27H20F3N5O2/c1-15-4-5-16(26(37)35-22-13-19(27(29,30)31)6-7-20(22)28)11-18(15)12-23-34-21-8-10-33-25(21)24(36-23)17-3-2-9-32-14-17;2*1-16-7-8-21(34-26(37)33-20-6-2-5-19(14-20)27(28,29)30)12-18(16)13-23-35-22-9-11-32-25(22)24(36-23)17-4-3-10-31-15-17;1-37-22-8-7-16(26(36)33-20-6-2-5-19(14-20)27(28,29)30)12-18(22)13-23-34-21-9-11-32-25(21)24(35-23)17-4-3-10-31-15-17/h2-11,13-14,33H,12H2,1H3,(H,35,37);2*2-12,14-15,32H,13H2,1H3,(H2,33,34,37);2-12,14-15,32H,13H2,1H3,(H,33,36).

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 2046.48 g/mol, XLogP of 26.06, 21 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158397688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).