5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C33H29Cl2N3O4 — CID 134165006

About 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134165006) has the molecular formula C33H29Cl2N3O4 and a molecular weight of 602.52 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134165006
• Molecular Formula: C33H29Cl2N3O4
• Molecular Weight: 602.52 g/mol
• Exact Mass: 601.15
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: COc1cccc(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CN3CC(O)C3)cc2Cl)c1Cl
• InChI: InChI=1S/C33H29Cl2N3O4/c1-40-30-7-3-6-27(33(30)35)24-4-2-5-26-25(24)8-9-29(26)42-32-12-31(41-19-21-10-20(13-36)14-37-15-21)22(11-28(32)34)16-38-17-23(39)18-38/h2-7,10-12,14-15,23,29,39H,8-9,16-19H2,1H3/t29-/m0/s1
• InChIKey: QTZFNGSPYOZTJD-LJAQVGFWSA-N
• XLogP: 6.76
• TPSA: 87.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.52
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 134165006) is 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is COc1cccc(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CN3CC(O)C3)cc2Cl)c1Cl.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is QTZFNGSPYOZTJD-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H29Cl2N3O4/c1-40-30-7-3-6-27(33(30)35)24-4-2-5-26-25(24)8-9-29(26)42-32-12-31(41-19-21-10-20(13-36)14-37-15-21)22(11-28(32)34)16-38-17-23(39)18-38/h2-7,10-12,14-15,23,29,39H,8-9,16-19H2,1H3/t29-/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 602.52 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-(2-chloro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134165006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).