4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine

C33H33F4N6OP — CID 4128255

IUPAC4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1C(F)(F)F)(N1CC(C)OC(C)C1)N(C1CC1)C(c1ccccc1F)=N2
InChIInChI=1S/C33H33F4N6OP/c1-21-19-41(20-22(2)44-21)45(40-29-16-10-8-14-27(29)33(35,36)37)30-23(3)39-42(24-11-5-4-6-12-24)32(30)38-31(43(45)25-17-18-25)26-13-7-9-15-28(26)34/h4-16,21-22,25H,17-20H2,1-3H3
InChIKeyXXRXZNVDESNUGI-UHFFFAOYSA-N
MW636.63 g/mol
LogP7.99
Rot. Bonds5

About 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine

4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine (PubChem CID 4128255) has the molecular formula C33H33F4N6OP and a molecular weight of 636.63 g/mol. Its IUPAC name is 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
PubChem CID4128255
Molecular FormulaC33H33F4N6OP
Molecular Weight636.63 g/mol
Exact Mass636.24
IUPAC Name4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1C(F)(F)F)(N1CC(C)OC(C)C1)N(C1CC1)C(c1ccccc1F)=N2
InChIInChI=1S/C33H33F4N6OP/c1-21-19-41(20-22(2)44-21)45(40-29-16-10-8-14-27(29)33(35,36)37)30-23(3)39-42(24-11-5-4-6-12-24)32(30)38-31(43(45)25-17-18-25)26-13-7-9-15-28(26)34/h4-16,21-22,25H,17-20H2,1-3H3
InChIKeyXXRXZNVDESNUGI-UHFFFAOYSA-N
XLogP7.99
TPSA58.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.63
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine (CID 4128255) is 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1C(F)(F)F)(N1CC(C)OC(C)C1)N(C1CC1)C(c1ccccc1F)=N2.
What is the InChIKey of 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
The InChIKey is XXRXZNVDESNUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N6OP/c1-21-19-41(20-22(2)44-21)45(40-29-16-10-8-14-27(29)33(35,36)37)30-23(3)39-42(24-11-5-4-6-12-24)32(30)38-31(43(45)25-17-18-25)26-13-7-9-15-28(26)34/h4-16,21-22,25H,17-20H2,1-3H3.
What are the key properties of 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine has a molecular weight of 636.63 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 4128255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).