N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide

C23H22ClFN6O — CID 146370715

IUPACN-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
SMILESCc1cnc(F)c(-c2cc(CNC3=NCCN3)cc(C(=O)NCc3cc(Cl)ccn3)c2)c1
InChIInChI=1S/C23H22ClFN6O/c1-14-6-20(21(25)29-11-14)16-7-15(12-31-23-27-4-5-28-23)8-17(9-16)22(32)30-13-19-10-18(24)2-3-26-19/h2-3,6-11H,4-5,12-13H2,1H3,(H,30,32)(H2,27,28,31)
InChIKeyLJUDJDLHXPBURH-UHFFFAOYSA-N
MW452.92 g/mol
LogP3.22
Rot. Bonds6

About N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide

N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide (PubChem CID 146370715) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
PubChem CID146370715
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC NameN-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
SMILESCc1cnc(F)c(-c2cc(CNC3=NCCN3)cc(C(=O)NCc3cc(Cl)ccn3)c2)c1
InChIInChI=1S/C23H22ClFN6O/c1-14-6-20(21(25)29-11-14)16-7-15(12-31-23-27-4-5-28-23)8-17(9-16)22(32)30-13-19-10-18(24)2-3-26-19/h2-3,6-11H,4-5,12-13H2,1H3,(H,30,32)(H2,27,28,31)
InChIKeyLJUDJDLHXPBURH-UHFFFAOYSA-N
XLogP3.22
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide?
The IUPAC name of N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide (CID 146370715) is N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide?
The canonical SMILES for N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide is Cc1cnc(F)c(-c2cc(CNC3=NCCN3)cc(C(=O)NCc3cc(Cl)ccn3)c2)c1.
What is the InChIKey of N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide?
The InChIKey is LJUDJDLHXPBURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-14-6-20(21(25)29-11-14)16-7-15(12-31-23-27-4-5-28-23)8-17(9-16)22(32)30-13-19-10-18(24)2-3-26-19/h2-3,6-11H,4-5,12-13H2,1H3,(H,30,32)(H2,27,28,31).
What are the key properties of N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide?
N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide has a molecular weight of 452.92 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 146370715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).