N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide

C25H28FN7O2 — CID 145196229

IUPACN-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(C/N=C(N)\C=N/c2nc(-c3cc(NC(=O)N4CCCC4)ccc3F)cn2C)cc1
InChIInChI=1S/C25H28FN7O2/c1-32-16-22(20-13-18(7-10-21(20)26)30-25(34)33-11-3-4-12-33)31-24(32)29-15-23(27)28-14-17-5-8-19(35-2)9-6-17/h5-10,13,15-16H,3-4,11-12,14H2,1-2H3,(H2,27,28)(H,30,34)/b29-15-
InChIKeySMIXTDIQESOOPB-FDVSRXAVSA-N
MW477.54 g/mol
LogP4.12
Rot. Bonds7

About N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide

N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide (PubChem CID 145196229) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
PubChem CID145196229
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC NameN-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(C/N=C(N)\C=N/c2nc(-c3cc(NC(=O)N4CCCC4)ccc3F)cn2C)cc1
InChIInChI=1S/C25H28FN7O2/c1-32-16-22(20-13-18(7-10-21(20)26)30-25(34)33-11-3-4-12-33)31-24(32)29-15-23(27)28-14-17-5-8-19(35-2)9-6-17/h5-10,13,15-16H,3-4,11-12,14H2,1-2H3,(H2,27,28)(H,30,34)/b29-15-
InChIKeySMIXTDIQESOOPB-FDVSRXAVSA-N
XLogP4.12
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide (CID 145196229) is N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide is COc1ccc(C/N=C(N)\C=N/c2nc(-c3cc(NC(=O)N4CCCC4)ccc3F)cn2C)cc1.
What is the InChIKey of N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide?
The InChIKey is SMIXTDIQESOOPB-FDVSRXAVSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-32-16-22(20-13-18(7-10-21(20)26)30-25(34)33-11-3-4-12-33)31-24(32)29-15-23(27)28-14-17-5-8-19(35-2)9-6-17/h5-10,13,15-16H,3-4,11-12,14H2,1-2H3,(H2,27,28)(H,30,34)/b29-15-.
What are the key properties of N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide?
N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(Z)-[2-amino-2-[(4-methoxyphenyl)methylimino]ethylidene]amino]-1-methylimidazol-4-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 145196229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).