N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

C49H68F5N13O3S2 — CID 161432024

About N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen

N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (PubChem CID 161432024) has the molecular formula C49H68F5N13O3S2 and a molecular weight of 1046.29 g/mol. Its IUPAC name is N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• PubChem CID: 161432024
• Molecular Formula: C49H68F5N13O3S2
• Molecular Weight: 1046.29 g/mol
• Exact Mass: 1045.49
• IUPAC Name: N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
• SMILES: CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)c[nH]3)cc(N3CCC(OC(C)(C)C)CC3)n2)cc1.Cc1cc(Nc2cc(N3CCC(F)(F)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H36N6O2S.C22H22F5N7OS.5H2/c1-6-25(34)29-19-7-9-21(10-8-19)36-26-31-23(30-22-15-18(2)17-28-22)16-24(32-26)33-13-11-20(12-14-33)35-27(3,4)5;1-13-10-17(33-32-13)29-16-11-18(34-8-6-21(23,24)7-9-34)31-20(30-16)36-15-4-2-14(3-5-15)28-19(35)12-22(25,26)27;;;;;/h7-10,15-17,20,28H,6,11-14H2,1-5H3,(H,29,34)(H,30,31,32);2-5,10-11H,6-9,12H2,1H3,(H,28,35)(H2,29,30,31,32,33);5*1H
• InChIKey: VYDLUFSMZRXIOC-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 194.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1046.29
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The IUPAC name of N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen (CID 161432024) is N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)c[nH]3)cc(N3CCC(OC(C)(C)C)CC3)n2)cc1.Cc1cc(Nc2cc(N3CCC(F)(F)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

The InChIKey is VYDLUFSMZRXIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2S.C22H22F5N7OS.5H2/c1-6-25(34)29-19-7-9-21(10-8-19)36-26-31-23(30-22-15-18(2)17-28-22)16-24(32-26)33-13-11-20(12-14-33)35-27(3,4)5;1-13-10-17(33-32-13)29-16-11-18(34-8-6-21(23,24)7-9-34)31-20(30-16)36-15-4-2-14(3-5-15)28-19(35)12-22(25,26)27;;;;;/h7-10,15-17,20,28H,6,11-14H2,1-5H3,(H,29,34)(H,30,31,32);2-5,10-11H,6-9,12H2,1H3,(H,28,35)(H2,29,30,31,32,33);5*1H.

What are the key properties of N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen?

N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen has a molecular weight of 1046.29 g/mol, XLogP of 12.90, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4,4-difluoropiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen is sourced from PubChem (CID 161432024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).