[(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone

C47H49F7N12O2 — CID 145351470

About [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone

[(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone (PubChem CID 145351470) has the molecular formula C47H49F7N12O2 and a molecular weight of 946.98 g/mol. Its IUPAC name is [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
• PubChem CID: 145351470
• Molecular Formula: C47H49F7N12O2
• Molecular Weight: 946.98 g/mol
• Exact Mass: 946.40
• IUPAC Name: [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
• SMILES: CCc1cnc(NCC2[C@H](C)CC(F)(F)CN2C(=O)c2nn(C)cc2-c2ccccc2C[C@@H]2CC(F)(F)CN(C(=O)c3nn(C)cc3-c3ccccc3)C2CNc2ncc(C(F)(F)F)cn2)nc1
• InChI: InChI=1S/C47H49F7N12O2/c1-5-29-18-55-43(56-19-29)59-22-37-28(2)16-45(48,49)26-65(37)42(68)40-36(25-64(4)62-40)34-14-10-9-13-31(34)15-32-17-46(50,51)27-66(38(32)23-60-44-57-20-33(21-58-44)47(52,53)54)41(67)39-35(24-63(3)61-39)30-11-7-6-8-12-30/h6-14,18-21,24-25,28,32,37-38H,5,15-17,22-23,26-27H2,1-4H3,(H,55,56,59)(H,57,58,60)/t28-,32-,37?,38?/m1/s1
• InChIKey: SXFPVNBVWDGOTM-IZBMXHKPSA-N
• XLogP: 8.07
• TPSA: 151.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.98
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?

The IUPAC name of [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone (CID 145351470) is [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone.

What is the SMILES notation for [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?

The canonical SMILES for [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone is CCc1cnc(NCC2[C@H](C)CC(F)(F)CN2C(=O)c2nn(C)cc2-c2ccccc2C[C@@H]2CC(F)(F)CN(C(=O)c3nn(C)cc3-c3ccccc3)C2CNc2ncc(C(F)(F)F)cn2)nc1.

What is the InChIKey of [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?

The InChIKey is SXFPVNBVWDGOTM-IZBMXHKPSA-N. The full InChI is InChI=1S/C47H49F7N12O2/c1-5-29-18-55-43(56-19-29)59-22-37-28(2)16-45(48,49)26-65(37)42(68)40-36(25-64(4)62-40)34-14-10-9-13-31(34)15-32-17-46(50,51)27-66(38(32)23-60-44-57-20-33(21-58-44)47(52,53)54)41(67)39-35(24-63(3)61-39)30-11-7-6-8-12-30/h6-14,18-21,24-25,28,32,37-38H,5,15-17,22-23,26-27H2,1-4H3,(H,55,56,59)(H,57,58,60)/t28-,32-,37?,38?/m1/s1.

What are the key properties of [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?

[(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone has a molecular weight of 946.98 g/mol, XLogP of 8.07, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[2-[3-[(3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-1-methylpyrazol-4-yl]phenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 145351470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).