2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide

C20H22Cl2FN3O2 — CID 71735613

IUPAC2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(C3CCCN3)nc2)cc1)C(Cl)Cl
InChIInChI=1S/C20H22Cl2FN3O2/c21-19(22)20(28)26-17(10-23)18(27)13-5-3-12(4-6-13)14-7-8-16(25-11-14)15-2-1-9-24-15/h3-8,11,15,17-19,24,27H,1-2,9-10H2,(H,26,28)/t15?,17-,18-/m1/s1
InChIKeyCJGDDRMHSGSVID-HSFDIDPMSA-N
MW426.32 g/mol
LogP3.46
Rot. Bonds7

About 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide (PubChem CID 71735613) has the molecular formula C20H22Cl2FN3O2 and a molecular weight of 426.32 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide
PubChem CID71735613
Molecular FormulaC20H22Cl2FN3O2
Molecular Weight426.32 g/mol
Exact Mass425.11
IUPAC Name2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(C3CCCN3)nc2)cc1)C(Cl)Cl
InChIInChI=1S/C20H22Cl2FN3O2/c21-19(22)20(28)26-17(10-23)18(27)13-5-3-12(4-6-13)14-7-8-16(25-11-14)15-2-1-9-24-15/h3-8,11,15,17-19,24,27H,1-2,9-10H2,(H,26,28)/t15?,17-,18-/m1/s1
InChIKeyCJGDDRMHSGSVID-HSFDIDPMSA-N
XLogP3.46
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide (CID 71735613) is 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide is O=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(C3CCCN3)nc2)cc1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide?
The InChIKey is CJGDDRMHSGSVID-HSFDIDPMSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O2/c21-19(22)20(28)26-17(10-23)18(27)13-5-3-12(4-6-13)14-7-8-16(25-11-14)15-2-1-9-24-15/h3-8,11,15,17-19,24,27H,1-2,9-10H2,(H,26,28)/t15?,17-,18-/m1/s1.
What are the key properties of 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide?
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide has a molecular weight of 426.32 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-pyrrolidin-2-yl-3-pyridinyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 71735613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).