N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide

C27H26FN5O — CID 146370915

IUPACN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide
SMILESCc1ccnc(C(NC(=O)c2cc(Cn3ccnc3)cc(-c3ccc(F)nc3C)c2)C2CC2)c1
InChIInChI=1S/C27H26FN5O/c1-17-7-8-30-24(11-17)26(20-3-4-20)32-27(34)22-13-19(15-33-10-9-29-16-33)12-21(14-22)23-5-6-25(28)31-18(23)2/h5-14,16,20,26H,3-4,15H2,1-2H3,(H,32,34)
InChIKeyUBPIMOHMVJQFFW-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.03
Rot. Bonds7

About N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide

N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide (PubChem CID 146370915) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide
PubChem CID146370915
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide
SMILESCc1ccnc(C(NC(=O)c2cc(Cn3ccnc3)cc(-c3ccc(F)nc3C)c2)C2CC2)c1
InChIInChI=1S/C27H26FN5O/c1-17-7-8-30-24(11-17)26(20-3-4-20)32-27(34)22-13-19(15-33-10-9-29-16-33)12-21(14-22)23-5-6-25(28)31-18(23)2/h5-14,16,20,26H,3-4,15H2,1-2H3,(H,32,34)
InChIKeyUBPIMOHMVJQFFW-UHFFFAOYSA-N
XLogP5.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide?
The IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide (CID 146370915) is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide is Cc1ccnc(C(NC(=O)c2cc(Cn3ccnc3)cc(-c3ccc(F)nc3C)c2)C2CC2)c1.
What is the InChIKey of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide?
The InChIKey is UBPIMOHMVJQFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-17-7-8-30-24(11-17)26(20-3-4-20)32-27(34)22-13-19(15-33-10-9-29-16-33)12-21(14-22)23-5-6-25(28)31-18(23)2/h5-14,16,20,26H,3-4,15H2,1-2H3,(H,32,34).
What are the key properties of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide?
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide has a molecular weight of 455.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 146370915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).