3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide

C48H42F3N17O3 — CID 145134427

About 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide

3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide (PubChem CID 145134427) has the molecular formula C48H42F3N17O3 and a molecular weight of 961.97 g/mol. Its IUPAC name is 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide
• PubChem CID: 145134427
• Molecular Formula: C48H42F3N17O3
• Molecular Weight: 961.97 g/mol
• Exact Mass: 961.36
• IUPAC Name: 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide
• SMILES: Cc1cc(Nc2cc(CCc3cc(Nc4cc(C)[nH]n4)nc(-c4cnc(C(=O)NCc5ccc(-n6cccn6)nc5)c(C)c4)n3)nc(-c3ccc(C(=O)NCc4ccc(OC(F)(F)F)cc4)nc3)n2)n[nH]1
• InChI: InChI=1S/C48H42F3N17O3/c1-27-17-33(26-54-43(27)47(70)56-24-31-7-14-42(53-23-31)68-16-4-15-57-68)45-59-35(21-39(63-45)61-41-19-29(3)65-67-41)10-9-34-20-38(60-40-18-28(2)64-66-40)62-44(58-34)32-8-13-37(52-25-32)46(69)55-22-30-5-11-36(12-6-30)71-48(49,50)51/h4-8,11-21,23,25-26H,9-10,22,24H2,1-3H3,(H,55,69)(H,56,70)(H2,58,60,62,64,66)(H2,59,61,63,65,67)
• InChIKey: BFTRIASPVKMGBN-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 256.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.97
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide?

The IUPAC name of 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide (CID 145134427) is 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide?

The canonical SMILES for 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide is Cc1cc(Nc2cc(CCc3cc(Nc4cc(C)[nH]n4)nc(-c4cnc(C(=O)NCc5ccc(-n6cccn6)nc5)c(C)c4)n3)nc(-c3ccc(C(=O)NCc4ccc(OC(F)(F)F)cc4)nc3)n2)n[nH]1.

What is the InChIKey of 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide?

The InChIKey is BFTRIASPVKMGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42F3N17O3/c1-27-17-33(26-54-43(27)47(70)56-24-31-7-14-42(53-23-31)68-16-4-15-57-68)45-59-35(21-39(63-45)61-41-19-29(3)65-67-41)10-9-34-20-38(60-40-18-28(2)64-66-40)62-44(58-34)32-8-13-37(52-25-32)46(69)55-22-30-5-11-36(12-6-30)71-48(49,50)51/h4-8,11-21,23,25-26H,9-10,22,24H2,1-3H3,(H,55,69)(H,56,70)(H2,58,60,62,64,66)(H2,59,61,63,65,67).

What are the key properties of 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide?

3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide has a molecular weight of 961.97 g/mol, XLogP of 7.37, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 145134427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).