6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

C24H21ClFN5O2 — CID 68726801

About 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 68726801) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
• PubChem CID: 68726801
• Molecular Formula: C24H21ClFN5O2
• Molecular Weight: 465.92 g/mol
• Exact Mass: 465.14
• IUPAC Name: 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
• SMILES: Cc1ncc(C(=O)[C@@]2(CCOc3ccc(C#N)cn3)CNC[C@H]2c2ccc(F)c(Cl)c2)cn1
• InChI: InChI=1S/C24H21ClFN5O2/c1-15-29-11-18(12-30-15)23(32)24(6-7-33-22-5-2-16(9-27)10-31-22)14-28-13-19(24)17-3-4-21(26)20(25)8-17/h2-5,8,10-12,19,28H,6-7,13-14H2,1H3/t19-,24-/m0/s1
• InChIKey: ABVZLVSLKCHTPU-CYFREDJKSA-N
• XLogP: 3.87
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.92
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (CID 68726801) is 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is Cc1ncc(C(=O)[C@@]2(CCOc3ccc(C#N)cn3)CNC[C@H]2c2ccc(F)c(Cl)c2)cn1.

What is the InChIKey of 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

The InChIKey is ABVZLVSLKCHTPU-CYFREDJKSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-15-29-11-18(12-30-15)23(32)24(6-7-33-22-5-2-16(9-27)10-31-22)14-28-13-19(24)17-3-4-21(26)20(25)8-17/h2-5,8,10-12,19,28H,6-7,13-14H2,1H3/t19-,24-/m0/s1.

What are the key properties of 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 465.92 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 68726801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).