2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine

C30H23Cl2F4N7O4 — CID 123421542

IUPAC2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cc(C2CCC(c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCN(c4ncccn4)CC3)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C30H23Cl2F4N7O4/c31-19-14-21(33)17(12-27(19)42(44)45)25-2-3-26(18-13-28(43(46)47)20(32)15-22(18)34)41(25)16-10-23(35)29(24(36)11-16)39-6-8-40(9-7-39)30-37-4-1-5-38-30/h1,4-5,10-15,25-26H,2-3,6-9H2
InChIKeyUWVGSGRPXFETJZ-UHFFFAOYSA-N
MW692.46 g/mol
LogP7.57
Rot. Bonds7

About 2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine

2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine (PubChem CID 123421542) has the molecular formula C30H23Cl2F4N7O4 and a molecular weight of 692.46 g/mol. Its IUPAC name is 2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine
PubChem CID123421542
Molecular FormulaC30H23Cl2F4N7O4
Molecular Weight692.46 g/mol
Exact Mass691.11
IUPAC Name2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cc(C2CCC(c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCN(c4ncccn4)CC3)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C30H23Cl2F4N7O4/c31-19-14-21(33)17(12-27(19)42(44)45)25-2-3-26(18-13-28(43(46)47)20(32)15-22(18)34)41(25)16-10-23(35)29(24(36)11-16)39-6-8-40(9-7-39)30-37-4-1-5-38-30/h1,4-5,10-15,25-26H,2-3,6-9H2
InChIKeyUWVGSGRPXFETJZ-UHFFFAOYSA-N
XLogP7.57
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.46
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine (CID 123421542) is 2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine is O=[N+]([O-])c1cc(C2CCC(c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCN(c4ncccn4)CC3)c(F)c2)c(F)cc1Cl.
What is the InChIKey of 2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine?
The InChIKey is UWVGSGRPXFETJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2F4N7O4/c31-19-14-21(33)17(12-27(19)42(44)45)25-2-3-26(18-13-28(43(46)47)20(32)15-22(18)34)41(25)16-10-23(35)29(24(36)11-16)39-6-8-40(9-7-39)30-37-4-1-5-38-30/h1,4-5,10-15,25-26H,2-3,6-9H2.
What are the key properties of 2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine?
2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine has a molecular weight of 692.46 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 123421542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).