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

C27H29FN6O — CID 146370969

IUPACN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
SMILESCc1ccnc(C(NC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C)cnc3F)c2)C2CC2)c1
InChIInChI=1S/C27H29FN6O/c1-16-5-6-29-23(10-16)24(19-3-4-19)34-26(35)21-12-18(15-33-27-30-7-8-31-27)11-20(13-21)22-9-17(2)14-32-25(22)28/h5-6,9-14,19,24H,3-4,7-8,15H2,1-2H3,(H,34,35)(H2,30,31,33)
InChIKeyWWIWXPPDHSNLMK-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.83
Rot. Bonds7

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

N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide (PubChem CID 146370969) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
PubChem CID146370969
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
SMILESCc1ccnc(C(NC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C)cnc3F)c2)C2CC2)c1
InChIInChI=1S/C27H29FN6O/c1-16-5-6-29-23(10-16)24(19-3-4-19)34-26(35)21-12-18(15-33-27-30-7-8-31-27)11-20(13-21)22-9-17(2)14-32-25(22)28/h5-6,9-14,19,24H,3-4,7-8,15H2,1-2H3,(H,34,35)(H2,30,31,33)
InChIKeyWWIWXPPDHSNLMK-UHFFFAOYSA-N
XLogP3.83
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.83
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-[cyclopropyl-(4-methyl-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-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide (CID 146370969) is N-[cyclopropyl-(4-methyl-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-[cyclopropyl-(4-methyl-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-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide is Cc1ccnc(C(NC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C)cnc3F)c2)C2CC2)c1.
What is the InChIKey of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide?
The InChIKey is WWIWXPPDHSNLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-16-5-6-29-23(10-16)24(19-3-4-19)34-26(35)21-12-18(15-33-27-30-7-8-31-27)11-20(13-21)22-9-17(2)14-32-25(22)28/h5-6,9-14,19,24H,3-4,7-8,15H2,1-2H3,(H,34,35)(H2,30,31,33).
What are the key properties of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide?
N-[cyclopropyl-(4-methyl-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 472.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methyl-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 146370969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).