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

C₂₆H₂₇ClF₂N₂S — CID 177304967

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

5-chloro-2-[(3S)-1-[2-(2,2-difluoroethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine (PubChem CID 177304967) has the molecular formula C₂₆H₂₇ClF₂N₂S and a molecular weight of 473.03 g/mol. Its IUPAC name is 5-chloro-2-[(3S)-1-[2-(2,2-difluoroethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine.

Molecular Properties

• Compound Name: 5-chloro-2-[(3S)-1-[2-(2,2-difluoroethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine
• PubChem CID: 177304967
• Molecular Formula: C₂₆H₂₇ClF₂N₂S
• Molecular Weight: 473.03 g/mol
• Exact Mass: 472.16
• IUPAC Name: 5-chloro-2-[(3S)-1-[2-(2,2-difluoroethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine
• SMILES: CC(C)c1ccccc1-c1ccc(N2CC[C@H](Sc3ccc(Cl)cn3)C2)c(CC(F)F)c1
• InChI: InChI=1S/C26H27ClF2N2S/c1-17(2)22-5-3-4-6-23(22)18-7-9-24(19(13-18)14-25(28)29)31-12-11-21(16-31)32-26-10-8-20(27)15-30-26/h3-10,13,15,17,21,25H,11-12,14,16H2,1-2H3/t21-/m0/s1
• InChIKey: BOWATUGQASRBQZ-NRFANRHFSA-N
• XLogP: 7.70
• TPSA: 16.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.03
LogP ≤ 5	7.70
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-(2,2-difluoroethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine?

The IUPAC name of 5-chloro-2-[(3S)-1-[2-(2,2-difluoroethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine (CID 177304967) is 5-chloro-2-[(3S)-1-[2-(2,2-difluoroethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine.

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

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

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

The InChIKey is BOWATUGQASRBQZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27ClF2N2S/c1-17(2)22-5-3-4-6-23(22)18-7-9-24(19(13-18)14-25(28)29)31-12-11-21(16-31)32-26-10-8-20(27)15-30-26/h3-10,13,15,17,21,25H,11-12,14,16H2,1-2H3/t21-/m0/s1.

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

5-chloro-2-[(3S)-1-[2-(2,2-difluoroethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine has a molecular weight of 473.03 g/mol, XLogP of 7.70, 7 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-(2,2-difluoroethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine is sourced from PubChem (CID 177304967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177304967 — identifiers, structure, computed properties (public domain)

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