5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine

C₂₅H₂₅ClF₂N₂S — CID 171559512

About 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine

5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine (PubChem CID 171559512) has the molecular formula C₂₅H₂₅ClF₂N₂S and a molecular weight of 459.01 g/mol. Its IUPAC name is 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine.

Molecular Properties

• Compound Name: 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine
• PubChem CID: 171559512
• Molecular Formula: C₂₅H₂₅ClF₂N₂S
• Molecular Weight: 459.01 g/mol
• Exact Mass: 458.14
• IUPAC Name: 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine
• SMILES: CC(C)c1ccccc1-c1ccc(N2CC[C@H](Sc3ccc(Cl)cn3)C2)c(C(F)F)c1
• InChI: InChI=1S/C25H25ClF2N2S/c1-16(2)20-5-3-4-6-21(20)17-7-9-23(22(13-17)25(27)28)30-12-11-19(15-30)31-24-10-8-18(26)14-29-24/h3-10,13-14,16,19,25H,11-12,15H2,1-2H3/t19-/m0/s1
• InChIKey: DACWJHHBDBGOCH-IBGZPJMESA-N
• XLogP: 7.83
• TPSA: 16.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.01
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine?

The IUPAC name of 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine (CID 171559512) is 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine.

What is the SMILES notation for 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine?

The canonical SMILES for 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine is CC(C)c1ccccc1-c1ccc(N2CC[C@H](Sc3ccc(Cl)cn3)C2)c(C(F)F)c1.

What is the InChIKey of 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine?

The InChIKey is DACWJHHBDBGOCH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25ClF2N2S/c1-16(2)20-5-3-4-6-21(20)17-7-9-23(22(13-17)25(27)28)30-12-11-19(15-30)31-24-10-8-18(26)14-29-24/h3-10,13-14,16,19,25H,11-12,15H2,1-2H3/t19-/m0/s1.

What are the key properties of 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine?

5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine has a molecular weight of 459.01 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(3S)-1-[2-(difluoromethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine is sourced from PubChem (CID 171559512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171559512 — identifiers, structure, computed properties (public domain)

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