N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

C19H23FN6O — CID 142483785

IUPACN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2F)CCNC3)n1)N(N)C(C)C
InChIInChI=1S/C19H23FN6O/c1-11(2)26(22)18(21)16-4-3-5-17(24-16)25-19(27)14-8-13-10-23-7-6-12(13)9-15(14)20/h3-5,8-9,11,21,23H,6-7,10,22H2,1-2H3,(H,24,25,27)/b21-18-
InChIKeyMSXLOQCLGHTIHM-UZYVYHOESA-N
MW370.43 g/mol
LogP2.03
Rot. Bonds4

About N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (PubChem CID 142483785) has the molecular formula C19H23FN6O and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
PubChem CID142483785
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC NameN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2F)CCNC3)n1)N(N)C(C)C
InChIInChI=1S/C19H23FN6O/c1-11(2)26(22)18(21)16-4-3-5-17(24-16)25-19(27)14-8-13-10-23-7-6-12(13)9-15(14)20/h3-5,8-9,11,21,23H,6-7,10,22H2,1-2H3,(H,24,25,27)/b21-18-
InChIKeyMSXLOQCLGHTIHM-UZYVYHOESA-N
XLogP2.03
TPSA107.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-cyclopropyl-5-fluoro-1,3-benzothiazole-6-carboxamide
CID 142483454
6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 146564819
N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483769
N-[6-[(Z)-N-amino-N-propan-2-ylcarbamohydrazonoyl]-2-pyridinyl]-2-(cyclopentanecarbonyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483929
N-[6-[(Z)-N-amino-N-propan-2-ylcarbamohydrazonoyl]-2-pyridinyl]-2-(cyclopropylmethylsulfanyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483768
N-[6-[4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 151174811
N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483880
N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid
CID 142483835
6-fluoro-N-[1-(2-morpholin-4-ylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 154871158
N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-4-(3-cyclopropyl-1,2-oxazol-5-yl)-5-methylpyridine-2-carboxamide
CID 153359403
N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide
CID 142483574
2-(2-cyclopropyloxyethyl)-5-fluoro-N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]indazole-6-carboxamide
CID 154991723

Frequently Asked Questions

What is the IUPAC name of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The IUPAC name of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (CID 142483785) is N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.
What is the SMILES notation for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The canonical SMILES for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is [H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2F)CCNC3)n1)N(N)C(C)C.
What is the InChIKey of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The InChIKey is MSXLOQCLGHTIHM-UZYVYHOESA-N. The full InChI is InChI=1S/C19H23FN6O/c1-11(2)26(22)18(21)16-4-3-5-17(24-16)25-19(27)14-8-13-10-23-7-6-12(13)9-15(14)20/h3-5,8-9,11,21,23H,6-7,10,22H2,1-2H3,(H,24,25,27)/b21-18-.
What are the key properties of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is sourced from PubChem (CID 142483785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).