(3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

C47H41F2N15O6 — CID 170573483

About (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

(3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 170573483) has the molecular formula C47H41F2N15O6 and a molecular weight of 949.94 g/mol. Its IUPAC name is (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
• PubChem CID: 170573483
• Molecular Formula: C47H41F2N15O6
• Molecular Weight: 949.94 g/mol
• Exact Mass: 949.33
• IUPAC Name: (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
• SMILES: Cc1cc(Nc2nccc(-c3cc(-c4ccc(-c5cc([C@]6(O)CCN(C)C6=O)no5)nc4-c4ccnc(Nc5cnn6c5CCCC6)n4)cc(-c4cc([C@@]5(O)C(=O)N(C)CC5(F)F)on4)n3)n2)ccn1
• InChI: InChI=1S/C47H41F2N15O6/c1-25-18-27(9-13-50-25)54-43-51-14-10-29(57-43)32-19-26(20-33(55-32)34-21-39(70-60-34)47(68)42(66)63(3)24-46(47,48)49)28-7-8-30(37-22-38(61-69-37)45(67)12-17-62(2)41(45)65)56-40(28)31-11-15-52-44(58-31)59-35-23-53-64-16-5-4-6-36(35)64/h7-11,13-15,18-23,67-68H,4-6,12,16-17,24H2,1-3H3,(H,52,58,59)(H,50,51,54,57)/t45-,47-/m1/s1
• InChIKey: ORPBDIJNZOYHGW-MAHDSEGOSA-N
• XLogP: 5.44
• TPSA: 265.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.94
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?

The IUPAC name of (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (CID 170573483) is (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.

What is the SMILES notation for (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?

The canonical SMILES for (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is Cc1cc(Nc2nccc(-c3cc(-c4ccc(-c5cc([C@]6(O)CCN(C)C6=O)no5)nc4-c4ccnc(Nc5cnn6c5CCCC6)n4)cc(-c4cc([C@@]5(O)C(=O)N(C)CC5(F)F)on4)n3)n2)ccn1.

What is the InChIKey of (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?

The InChIKey is ORPBDIJNZOYHGW-MAHDSEGOSA-N. The full InChI is InChI=1S/C47H41F2N15O6/c1-25-18-27(9-13-50-25)54-43-51-14-10-29(57-43)32-19-26(20-33(55-32)34-21-39(70-60-34)47(68)42(66)63(3)24-46(47,48)49)28-7-8-30(37-22-38(61-69-37)45(67)12-17-62(2)41(45)65)56-40(28)31-11-15-52-44(58-31)59-35-23-53-64-16-5-4-6-36(35)64/h7-11,13-15,18-23,67-68H,4-6,12,16-17,24H2,1-3H3,(H,52,58,59)(H,50,51,54,57)/t45-,47-/m1/s1.

What are the key properties of (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?

(3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 949.94 g/mol, XLogP of 5.44, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4,4-difluoro-3-hydroxy-3-[3-[4-[6-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-5-yl]-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylamino)pyrimidin-4-yl]-3-pyridinyl]-6-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170573483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).