[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate

C18H21FN4O3 — CID 139564255

IUPAC[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate
SMILES[H]/N=C(\N)OCC[C@@H](CF)c1cccc(NC(=O)c2ccc(OC)cn2)c1
InChIInChI=1S/C18H21FN4O3/c1-25-15-5-6-16(22-11-15)17(24)23-14-4-2-3-12(9-14)13(10-19)7-8-26-18(20)21/h2-6,9,11,13H,7-8,10H2,1H3,(H3,20,21)(H,23,24)/t13-/m0/s1
InChIKeyJBHSFHDOBGLVHG-ZDUSSCGKSA-N
MW360.39 g/mol
LogP2.70
Rot. Bonds8

About [(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate

[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate (PubChem CID 139564255) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is [(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate.

Molecular Properties

Compound Name[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate
PubChem CID139564255
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate
SMILES[H]/N=C(\N)OCC[C@@H](CF)c1cccc(NC(=O)c2ccc(OC)cn2)c1
InChIInChI=1S/C18H21FN4O3/c1-25-15-5-6-16(22-11-15)17(24)23-14-4-2-3-12(9-14)13(10-19)7-8-26-18(20)21/h2-6,9,11,13H,7-8,10H2,1H3,(H3,20,21)(H,23,24)/t13-/m0/s1
InChIKeyJBHSFHDOBGLVHG-ZDUSSCGKSA-N
XLogP2.70
TPSA110.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109192832
[(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate
CID 144693176
N-(3-methoxyphenyl)-5-(2-methylpropylamino)pyridine-2-carboxamide
CID 109181325
N-(3-methoxyphenyl)-5-(methylamino)pyridine-2-carboxamide
CID 104640036
2-N,5-N-bis(3-methoxyphenyl)pyridine-2,5-dicarboxamide
CID 1368781
5-[2-(3-methoxyphenyl)ethylamino]-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109192679
5-N-(3-methoxyphenyl)pyridine-2,5-dicarboxamide
CID 47460212
N-(3-fluorophenyl)-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109190539
5-(3-chloro-4-methylanilino)-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109199489
N-(3,4-dimethoxyphenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195662
5-(3-fluoroanilino)-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109199794
N-(4-fluoro-3-propylphenyl)-5-methoxypyridine-2-carboxamide
CID 126634300

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate?
The IUPAC name of [(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate (CID 139564255) is [(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate.
What is the SMILES notation for [(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate?
The canonical SMILES for [(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate is [H]/N=C(\N)OCC[C@@H](CF)c1cccc(NC(=O)c2ccc(OC)cn2)c1.
What is the InChIKey of [(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate?
The InChIKey is JBHSFHDOBGLVHG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-25-15-5-6-16(22-11-15)17(24)23-14-4-2-3-12(9-14)13(10-19)7-8-26-18(20)21/h2-6,9,11,13H,7-8,10H2,1H3,(H3,20,21)(H,23,24)/t13-/m0/s1.
What are the key properties of [(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate?
[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate has a molecular weight of 360.39 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate is sourced from PubChem (CID 139564255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).