N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide

C23H21ClF2N6O — CID 146371006

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide
SMILESCc1nc(F)ccc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C23H21ClF2N6O/c1-13-16(3-5-21(26)31-13)19-9-15(12-30-23-27-6-7-28-23)10-20(32-19)22(33)29-11-14-2-4-17(24)18(25)8-14/h2-5,8-10H,6-7,11-12H2,1H3,(H,29,33)(H2,27,28,30)
InChIKeySMSOHNFGNDOORA-UHFFFAOYSA-N
MW470.91 g/mol
LogP3.36
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide

N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 146371006) has the molecular formula C23H21ClF2N6O and a molecular weight of 470.91 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide
PubChem CID146371006
Molecular FormulaC23H21ClF2N6O
Molecular Weight470.91 g/mol
Exact Mass470.14
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide
SMILESCc1nc(F)ccc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C23H21ClF2N6O/c1-13-16(3-5-21(26)31-13)19-9-15(12-30-23-27-6-7-28-23)10-20(32-19)22(33)29-11-14-2-4-17(24)18(25)8-14/h2-5,8-10H,6-7,11-12H2,1H3,(H,29,33)(H2,27,28,30)
InChIKeySMSOHNFGNDOORA-UHFFFAOYSA-N
XLogP3.36
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 53.36
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-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide (CID 146371006) is N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide is Cc1nc(F)ccc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide?
The InChIKey is SMSOHNFGNDOORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6O/c1-13-16(3-5-21(26)31-13)19-9-15(12-30-23-27-6-7-28-23)10-20(32-19)22(33)29-11-14-2-4-17(24)18(25)8-14/h2-5,8-10H,6-7,11-12H2,1H3,(H,29,33)(H2,27,28,30).
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide?
N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 470.91 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 146371006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).