N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

C26H25FN6O3S — CID 130194236

IUPACN-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2[nH]ncc2c1)C(=O)N1CCc2sc(C(=O)NCc3ccnc(F)c3)cc2C1
InChIInChI=1S/C26H25FN6O3S/c1-2-19(31-24(34)16-3-4-20-17(10-16)13-30-32-20)26(36)33-8-6-21-18(14-33)11-22(37-21)25(35)29-12-15-5-7-28-23(27)9-15/h3-5,7,9-11,13,19H,2,6,8,12,14H2,1H3,(H,29,35)(H,30,32)(H,31,34)/t19-/m1/s1
InChIKeyZKCFUCJXMFLMLX-LJQANCHMSA-N
MW520.59 g/mol
LogP3.18
Rot. Bonds7

About N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 130194236) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID130194236
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC NameN-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2[nH]ncc2c1)C(=O)N1CCc2sc(C(=O)NCc3ccnc(F)c3)cc2C1
InChIInChI=1S/C26H25FN6O3S/c1-2-19(31-24(34)16-3-4-20-17(10-16)13-30-32-20)26(36)33-8-6-21-18(14-33)11-22(37-21)25(35)29-12-15-5-7-28-23(27)9-15/h3-5,7,9-11,13,19H,2,6,8,12,14H2,1H3,(H,29,35)(H,30,32)(H,31,34)/t19-/m1/s1
InChIKeyZKCFUCJXMFLMLX-LJQANCHMSA-N
XLogP3.18
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.18
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-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 130194236) is N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is CC[C@@H](NC(=O)c1ccc2[nH]ncc2c1)C(=O)N1CCc2sc(C(=O)NCc3ccnc(F)c3)cc2C1.
What is the InChIKey of N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is ZKCFUCJXMFLMLX-LJQANCHMSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c1-2-19(31-24(34)16-3-4-20-17(10-16)13-30-32-20)26(36)33-8-6-21-18(14-33)11-22(37-21)25(35)29-12-15-5-7-28-23(27)9-15/h3-5,7,9-11,13,19H,2,6,8,12,14H2,1H3,(H,29,35)(H,30,32)(H,31,34)/t19-/m1/s1.
What are the key properties of N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 130194236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).