2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile

C59H65ClFN9O7 — CID 167642522

About 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile

2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile (PubChem CID 167642522) has the molecular formula C59H65ClFN9O7 and a molecular weight of 1066.68 g/mol. Its IUPAC name is 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile
• PubChem CID: 167642522
• Molecular Formula: C59H65ClFN9O7
• Molecular Weight: 1066.68 g/mol
• Exact Mass: 1065.47
• IUPAC Name: 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H](C)c1ccc(-c2ccnn2C)cc1)c1cc(OCC2CCN(CCOc3nc(N4CCC[C@@H](CC#N)C4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)no1
• InChI: InChI=1S/C59H65ClFN9O7/c1-35(2)53(58(74)70-33-43(72)29-49(70)50(73)26-36(3)39-11-13-40(14-12-39)48-16-20-63-67(48)4)51-31-52(66-77-51)76-34-38-17-22-68(23-18-38)24-25-75-59-64-56-46(57(65-59)69-21-7-8-37(32-69)15-19-62)30-47(60)54(55(56)61)45-28-42(71)27-41-9-5-6-10-44(41)45/h5-6,9-14,16,20,27-28,30-31,35-38,43,49,53,71-72H,7-8,15,17-18,21-26,29,32-34H2,1-4H3/t36-,37+,43-,49+,53-/m1/s1
• InChIKey: PJEMOISMIJLBKC-MBMOVCIOSA-N
• XLogP: 10.10
• TPSA: 196.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.68
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile?

The IUPAC name of 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile (CID 167642522) is 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile?

The canonical SMILES for 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H](C)c1ccc(-c2ccnn2C)cc1)c1cc(OCC2CCN(CCOc3nc(N4CCC[C@@H](CC#N)C4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)CC2)no1.

What is the InChIKey of 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile?

The InChIKey is PJEMOISMIJLBKC-MBMOVCIOSA-N. The full InChI is InChI=1S/C59H65ClFN9O7/c1-35(2)53(58(74)70-33-43(72)29-49(70)50(73)26-36(3)39-11-13-40(14-12-39)48-16-20-63-67(48)4)51-31-52(66-77-51)76-34-38-17-22-68(23-18-38)24-25-75-59-64-56-46(57(65-59)69-21-7-8-37(32-69)15-19-62)30-47(60)54(55(56)61)45-28-42(71)27-41-9-5-6-10-44(41)45/h5-6,9-14,16,20,27-28,30-31,35-38,43,49,53,71-72H,7-8,15,17-18,21-26,29,32-34H2,1-4H3/t36-,37+,43-,49+,53-/m1/s1.

What are the key properties of 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile?

2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile has a molecular weight of 1066.68 g/mol, XLogP of 10.10, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[6-chloro-8-fluoro-2-[2-[4-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(2-methylpyrazol-3-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 167642522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).