3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide

C21H23FN6O — CID 25149244

IUPAC3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C21H23FN6O/c22-16-8-6-15(7-9-16)18(19-5-1-2-10-25-19)12-20(29)28-21(23)26-11-3-4-17-13-24-14-27-17/h1-2,5-10,13-14,18H,3-4,11-12H2,(H,24,27)(H3,23,26,28,29)
InChIKeyUTJRWVBWVPCMQL-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.53
Rot. Bonds8

About 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide

3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide (PubChem CID 25149244) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide
PubChem CID25149244
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C21H23FN6O/c22-16-8-6-15(7-9-16)18(19-5-1-2-10-25-19)12-20(29)28-21(23)26-11-3-4-17-13-24-14-27-17/h1-2,5-10,13-14,18H,3-4,11-12H2,(H,24,27)(H3,23,26,28,29)
InChIKeyUTJRWVBWVPCMQL-UHFFFAOYSA-N
XLogP2.53
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide (CID 25149244) is 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide is N/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide?
The InChIKey is UTJRWVBWVPCMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c22-16-8-6-15(7-9-16)18(19-5-1-2-10-25-19)12-20(29)28-21(23)26-11-3-4-17-13-24-14-27-17/h1-2,5-10,13-14,18H,3-4,11-12H2,(H,24,27)(H3,23,26,28,29).
What are the key properties of 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide?
3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide has a molecular weight of 394.45 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 25149244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).