2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine

C32H21Cl2F2N5O4 — CID 154020501

IUPAC2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(-c3cc(-c4ccccn4)ccn3)c(F)c2)ccc1Cl
InChIInChI=1S/C32H21Cl2F2N5O4/c33-22-6-4-19(14-30(22)40(42)43)28-8-9-29(20-5-7-23(34)31(15-20)41(44)45)39(28)21-16-24(35)32(25(36)17-21)27-13-18(10-12-38-27)26-3-1-2-11-37-26/h1-7,10-17,28-29H,8-9H2/t28-,29-/m1/s1
InChIKeyQCADDBDYROCKPD-FQLXRVMXSA-N
MW648.45 g/mol
LogP9.29
Rot. Bonds7

About 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine

2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine (PubChem CID 154020501) has the molecular formula C32H21Cl2F2N5O4 and a molecular weight of 648.45 g/mol. Its IUPAC name is 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine.

Molecular Properties

Compound Name2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine
PubChem CID154020501
Molecular FormulaC32H21Cl2F2N5O4
Molecular Weight648.45 g/mol
Exact Mass647.09
IUPAC Name2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(-c3cc(-c4ccccn4)ccn3)c(F)c2)ccc1Cl
InChIInChI=1S/C32H21Cl2F2N5O4/c33-22-6-4-19(14-30(22)40(42)43)28-8-9-29(20-5-7-23(34)31(15-20)41(44)45)39(28)21-16-24(35)32(25(36)17-21)27-13-18(10-12-38-27)26-3-1-2-11-37-26/h1-7,10-17,28-29H,8-9H2/t28-,29-/m1/s1
InChIKeyQCADDBDYROCKPD-FQLXRVMXSA-N
XLogP9.29
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.45
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine?
The IUPAC name of 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine (CID 154020501) is 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine.
What is the SMILES notation for 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine?
The canonical SMILES for 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(-c3cc(-c4ccccn4)ccn3)c(F)c2)ccc1Cl.
What is the InChIKey of 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine?
The InChIKey is QCADDBDYROCKPD-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H21Cl2F2N5O4/c33-22-6-4-19(14-30(22)40(42)43)28-8-9-29(20-5-7-23(34)31(15-20)41(44)45)39(28)21-16-24(35)32(25(36)17-21)27-13-18(10-12-38-27)26-3-1-2-11-37-26/h1-7,10-17,28-29H,8-9H2/t28-,29-/m1/s1.
What are the key properties of 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine?
2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine has a molecular weight of 648.45 g/mol, XLogP of 9.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine is sourced from PubChem (CID 154020501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).