3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide

C27H31F2N5O — CID 10435250

IUPAC3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCc1cnc(CNCCCC2(c3ccccc3)C=C(c3cc(F)ccc3F)CN2C(=O)N(C)C)[nH]1
InChIInChI=1S/C27H31F2N5O/c1-19-16-31-25(32-19)17-30-13-7-12-27(21-8-5-4-6-9-21)15-20(18-34(27)26(35)33(2)3)23-14-22(28)10-11-24(23)29/h4-6,8-11,14-16,30H,7,12-13,17-18H2,1-3H3,(H,31,32)
InChIKeyZIEOKNHOAREEJD-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.84
Rot. Bonds8

About 3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide

3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 10435250) has the molecular formula C27H31F2N5O and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID10435250
Molecular FormulaC27H31F2N5O
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCc1cnc(CNCCCC2(c3ccccc3)C=C(c3cc(F)ccc3F)CN2C(=O)N(C)C)[nH]1
InChIInChI=1S/C27H31F2N5O/c1-19-16-31-25(32-19)17-30-13-7-12-27(21-8-5-4-6-9-21)15-20(18-34(27)26(35)33(2)3)23-14-22(28)10-11-24(23)29/h4-6,8-11,14-16,30H,7,12-13,17-18H2,1-3H3,(H,31,32)
InChIKeyZIEOKNHOAREEJD-UHFFFAOYSA-N
XLogP4.84
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of 3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide (CID 10435250) is 3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for 3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide is Cc1cnc(CNCCCC2(c3ccccc3)C=C(c3cc(F)ccc3F)CN2C(=O)N(C)C)[nH]1.
What is the InChIKey of 3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is ZIEOKNHOAREEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O/c1-19-16-31-25(32-19)17-30-13-7-12-27(21-8-5-4-6-9-21)15-20(18-34(27)26(35)33(2)3)23-14-22(28)10-11-24(23)29/h4-6,8-11,14-16,30H,7,12-13,17-18H2,1-3H3,(H,31,32).
What are the key properties of 3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide?
3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-N,N-dimethyl-5-[3-[(5-methyl-1H-imidazol-2-yl)methylamino]propyl]-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 10435250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).