1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C28H29F2N3O2 — CID 155553336

About 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 155553336) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 155553336
• Molecular Formula: C28H29F2N3O2
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.22
• IUPAC Name: 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(-c3ccc(-c4cnn(C5CC5)c4)c(OC[C@H]4CC4(F)F)c3)cc2CC[C@H]1C
• InChI: InChI=1S/C28H29F2N3O2/c1-17-3-4-21-11-19(6-10-26(21)33(17)18(2)34)20-5-9-25(22-14-31-32(15-22)24-7-8-24)27(12-20)35-16-23-13-28(23,29)30/h5-6,9-12,14-15,17,23-24H,3-4,7-8,13,16H2,1-2H3/t17-,23-/m1/s1
• InChIKey: NGMLIXIYGQQLBJ-UZUQRXQVSA-N
• XLogP: 6.27
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 155553336) is 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(-c4cnn(C5CC5)c4)c(OC[C@H]4CC4(F)F)c3)cc2CC[C@H]1C.

What is the InChIKey of 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is NGMLIXIYGQQLBJ-UZUQRXQVSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-17-3-4-21-11-19(6-10-26(21)33(17)18(2)34)20-5-9-25(22-14-31-32(15-22)24-7-8-24)27(12-20)35-16-23-13-28(23,29)30/h5-6,9-12,14-15,17,23-24H,3-4,7-8,13,16H2,1-2H3/t17-,23-/m1/s1.

What are the key properties of 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 477.56 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-6-[4-(1-cyclopropylpyrazol-4-yl)-3-[[(1R)-2,2-difluorocyclopropyl]methoxy]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 155553336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).