4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine

C21H15Cl2FN4O4 — CID 87082818

IUPAC4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccnc(F)c2)ccc1Cl
InChIInChI=1S/C21H15Cl2FN4O4/c22-15-3-1-12(9-19(15)27(29)30)17-5-6-18(26(17)14-7-8-25-21(24)11-14)13-2-4-16(23)20(10-13)28(31)32/h1-4,7-11,17-18H,5-6H2/t17-,18-/m1/s1
InChIKeyVCQUFBPDVMJWJS-QZTJIDSGSA-N
MW477.28 g/mol
LogP6.43
Rot. Bonds5

About 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine

4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine (PubChem CID 87082818) has the molecular formula C21H15Cl2FN4O4 and a molecular weight of 477.28 g/mol. Its IUPAC name is 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine.

Molecular Properties

Compound Name4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine
PubChem CID87082818
Molecular FormulaC21H15Cl2FN4O4
Molecular Weight477.28 g/mol
Exact Mass476.05
IUPAC Name4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccnc(F)c2)ccc1Cl
InChIInChI=1S/C21H15Cl2FN4O4/c22-15-3-1-12(9-19(15)27(29)30)17-5-6-18(26(17)14-7-8-25-21(24)11-14)13-2-4-16(23)20(10-13)28(31)32/h1-4,7-11,17-18H,5-6H2/t17-,18-/m1/s1
InChIKeyVCQUFBPDVMJWJS-QZTJIDSGSA-N
XLogP6.43
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.28
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine?
The IUPAC name of 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine (CID 87082818) is 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine.
What is the SMILES notation for 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine?
The canonical SMILES for 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccnc(F)c2)ccc1Cl.
What is the InChIKey of 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine?
The InChIKey is VCQUFBPDVMJWJS-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H15Cl2FN4O4/c22-15-3-1-12(9-19(15)27(29)30)17-5-6-18(26(17)14-7-8-25-21(24)11-14)13-2-4-16(23)20(10-13)28(31)32/h1-4,7-11,17-18H,5-6H2/t17-,18-/m1/s1.
What are the key properties of 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine?
4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine has a molecular weight of 477.28 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluoropyridine is sourced from PubChem (CID 87082818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).