6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide

C18H16FN7O — CID 145236102

IUPAC6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide
SMILESCc1c[nH]c(C(/N=C(\N)c2cccc(C(N)=O)n2)=N\c2ccncc2F)c1
InChIInChI=1S/C18H16FN7O/c1-10-7-15(23-8-10)18(25-12-5-6-22-9-11(12)19)26-16(20)13-3-2-4-14(24-13)17(21)27/h2-9,23H,1H3,(H2,21,27)(H2,20,22,25,26)
InChIKeyVINJZYJQTJIRNG-UHFFFAOYSA-N
MW365.37 g/mol
LogP1.83
Rot. Bonds4

About 6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide

6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide (PubChem CID 145236102) has the molecular formula C18H16FN7O and a molecular weight of 365.37 g/mol. Its IUPAC name is 6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide
PubChem CID145236102
Molecular FormulaC18H16FN7O
Molecular Weight365.37 g/mol
Exact Mass365.14
IUPAC Name6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide
SMILESCc1c[nH]c(C(/N=C(\N)c2cccc(C(N)=O)n2)=N\c2ccncc2F)c1
InChIInChI=1S/C18H16FN7O/c1-10-7-15(23-8-10)18(25-12-5-6-22-9-11(12)19)26-16(20)13-3-2-4-14(24-13)17(21)27/h2-9,23H,1H3,(H2,21,27)(H2,20,22,25,26)
InChIKeyVINJZYJQTJIRNG-UHFFFAOYSA-N
XLogP1.83
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide
CID 126499810
N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide
CID 126499906
methyl 4-[[(2E)-1-[[amino-(6-methyl-2-pyridinyl)methylidene]amino]penta-2,4-dienylidene]amino]pyridine-3-carboxylate
CID 126499613
N'-[N-(2-methyl-4-pyridinyl)-C-(1H-pyrrol-2-yl)carbonimidoyl]-6-(trifluoromethyl)pyridine-2-carboximidamide
CID 137137549
N-(2,4-difluorophenyl)-1-[6-[N-(2,4-difluorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;bis(iron(2+));tetrachloride
CID 173074666
6-methoxypyridine-2-carboxamide;hydrochloride
CID 172737528
4-(3-methylanilino)pyridine-3-carboxamide
CID 69304920
5-methyl-6-pyridin-3-ylpyridine-2-carboxamide
CID 175790528
6-(aminomethyl)pyridine-2-carboxamide;hydrochloride
CID 68864841
6-chloro-5-fluoropyridine-2-carboxamide
CID 131442964
pyridine-2,6-dicarboxylic acid;pyridine-3,4-dicarboxylic acid
CID 161251773
isoquinoline-6-carboxamide;hydrochloride
CID 143697890

Frequently Asked Questions

What is the IUPAC name of 6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide?
The IUPAC name of 6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide (CID 145236102) is 6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide is Cc1c[nH]c(C(/N=C(\N)c2cccc(C(N)=O)n2)=N\c2ccncc2F)c1.
What is the InChIKey of 6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide?
The InChIKey is VINJZYJQTJIRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O/c1-10-7-15(23-8-10)18(25-12-5-6-22-9-11(12)19)26-16(20)13-3-2-4-14(24-13)17(21)27/h2-9,23H,1H3,(H2,21,27)(H2,20,22,25,26).
What are the key properties of 6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide?
6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide has a molecular weight of 365.37 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide is sourced from PubChem (CID 145236102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).