5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C38H34ClFN4O — CID 145431644

About 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 145431644) has the molecular formula C38H34ClFN4O and a molecular weight of 617.17 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 145431644
• Molecular Formula: C38H34ClFN4O
• Molecular Weight: 617.17 g/mol
• Exact Mass: 616.24
• IUPAC Name: 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CC(Cc1ccccn1)NCc1cc(Cl)c(C[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C38H34ClFN4O/c1-25(15-31-7-4-5-14-43-31)44-23-30-18-36(39)29(19-38(30)45-24-27-16-26(20-41)21-42-22-27)17-28-12-13-34-32(28)9-6-10-33(34)35-8-2-3-11-37(35)40/h2-11,14,16,18-19,21-22,25,28,44H,12-13,15,17,23-24H2,1H3/t25?,28-/m1/s1
• InChIKey: HTRYPSYARMOLNN-MPSNESSQSA-N
• XLogP: 8.38
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.17
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 145431644) is 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is CC(Cc1ccccn1)NCc1cc(Cl)c(C[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is HTRYPSYARMOLNN-MPSNESSQSA-N. The full InChI is InChI=1S/C38H34ClFN4O/c1-25(15-31-7-4-5-14-43-31)44-23-30-18-36(39)29(19-38(30)45-24-27-16-26(20-41)21-42-22-27)17-28-12-13-34-32(28)9-6-10-33(34)35-8-2-3-11-37(35)40/h2-11,14,16,18-19,21-22,25,28,44H,12-13,15,17,23-24H2,1H3/t25?,28-/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 617.17 g/mol, XLogP of 8.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 145431644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).