N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C91H94F17N33O9S3 — CID 158774853

About N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone

N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 158774853) has the molecular formula C91H94F17N33O9S3 and a molecular weight of 2213.14 g/mol. Its IUPAC name is N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 158774853
• Molecular Formula: C91H94F17N33O9S3
• Molecular Weight: 2213.14 g/mol
• Exact Mass: 2211.68
• IUPAC Name: N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2cc(-c3cnn4ccc(C(F)(F)F)nc34)ccn2)CC1.CC(=O)N1CCN(c2cc(-c3cnn4ccc(C(F)F)nc34)ccn2)CC1.CS(=O)(=O)NC[C@@H]1CN(c2cc(-c3cnn4cc(F)c(C(F)F)nc34)ncn2)CCO1.C[C@H]1CN(c2cc(-c3cnn4cc(F)c(C(F)F)nc34)ncn2)C[C@@H](CNS(C)(=O)=O)C1(F)F.C[C@H]1CN(c2cc(-c3cnn4ccc(C(F)F)nc34)ncn2)C[C@@H](CNS(C)(=O)=O)C1(F)F
• InChI: InChI=1S/C19H20F5N7O2S.C19H21F4N7O2S.C18H17F3N6O.C18H18F2N6O.C17H18F3N7O3S/c1-10-6-30(7-11(19(10,23)24)4-28-34(2,32)33)15-3-14(25-9-26-15)12-5-27-31-8-13(20)16(17(21)22)29-18(12)31;1-11-8-29(9-12(19(11,22)23)6-27-33(2,31)32)16-5-15(24-10-25-16)13-7-26-30-4-3-14(17(20)21)28-18(13)30;1-12(28)25-6-8-26(9-7-25)16-10-13(2-4-22-16)14-11-23-27-5-3-15(18(19,20)21)24-17(14)27;1-12(27)24-6-8-25(9-7-24)16-10-13(2-4-21-16)14-11-22-26-5-3-15(17(19)20)23-18(14)26;1-31(28,29)24-5-10-7-26(2-3-30-10)14-4-13(21-9-22-14)11-6-23-27-8-12(18)15(16(19)20)25-17(11)27/h3,5,8-11,17,28H,4,6-7H2,1-2H3;3-5,7,10-12,17,27H,6,8-9H2,1-2H3;2-5,10-11H,6-9H2,1H3;2-5,10-11,17H,6-9H2,1H3;4,6,8-10,16,24H,2-3,5,7H2,1H3/t10-,11+;11-,12+;;;10-/m00..1/s1
• InChIKey: IQIQGAZYVYOACZ-BXBBYXJUSA-N
• XLogP: 10.79
• TPSA: 458.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.14
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 158774853) is N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-c3cnn4ccc(C(F)(F)F)nc34)ccn2)CC1.CC(=O)N1CCN(c2cc(-c3cnn4ccc(C(F)F)nc34)ccn2)CC1.CS(=O)(=O)NC[C@@H]1CN(c2cc(-c3cnn4cc(F)c(C(F)F)nc34)ncn2)CCO1.C[C@H]1CN(c2cc(-c3cnn4cc(F)c(C(F)F)nc34)ncn2)C[C@@H](CNS(C)(=O)=O)C1(F)F.C[C@H]1CN(c2cc(-c3cnn4ccc(C(F)F)nc34)ncn2)C[C@@H](CNS(C)(=O)=O)C1(F)F.

What is the InChIKey of N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is IQIQGAZYVYOACZ-BXBBYXJUSA-N. The full InChI is InChI=1S/C19H20F5N7O2S.C19H21F4N7O2S.C18H17F3N6O.C18H18F2N6O.C17H18F3N7O3S/c1-10-6-30(7-11(19(10,23)24)4-28-34(2,32)33)15-3-14(25-9-26-15)12-5-27-31-8-13(20)16(17(21)22)29-18(12)31;1-11-8-29(9-12(19(11,22)23)6-27-33(2,31)32)16-5-15(24-10-25-16)13-7-26-30-4-3-14(17(20)21)28-18(13)30;1-12(28)25-6-8-26(9-7-25)16-10-13(2-4-22-16)14-11-23-27-5-3-15(18(19,20)21)24-17(14)27;1-12(27)24-6-8-25(9-7-24)16-10-13(2-4-21-16)14-11-22-26-5-3-15(17(19)20)23-18(14)26;1-31(28,29)24-5-10-7-26(2-3-30-10)14-4-13(21-9-22-14)11-6-23-27-8-12(18)15(16(19)20)25-17(11)27/h3,5,8-11,17,28H,4,6-7H2,1-2H3;3-5,7,10-12,17,27H,6,8-9H2,1-2H3;2-5,10-11H,6-9H2,1H3;2-5,10-11,17H,6-9H2,1H3;4,6,8-10,16,24H,2-3,5,7H2,1H3/t10-,11+;11-,12+;;;10-/m00..1/s1.

What are the key properties of N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 2213.14 g/mol, XLogP of 10.79, 23 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,5S)-1-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[(2S)-4-[6-[5-(difluoromethyl)-6-fluoropyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;1-[4-[4-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[(3S,5S)-1-[6-[5-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[4-[5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158774853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).