5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide

C23H23F2N5O3S — CID 118136947

IUPAC5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)c4nc(F)ccc4F)CC3)s2)ccn1
InChIInChI=1S/C23H23F2N5O3S/c1-33-20-12-15(6-7-26-20)13-27-22(31)18-4-2-16(34-18)14-29-8-10-30(11-9-29)23(32)21-17(24)3-5-19(25)28-21/h2-7,12H,8-11,13-14H2,1H3,(H,27,31)
InChIKeyUVGSIUQNSNNONJ-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.71
Rot. Bonds7

About 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide

5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide (PubChem CID 118136947) has the molecular formula C23H23F2N5O3S and a molecular weight of 487.53 g/mol. Its IUPAC name is 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
PubChem CID118136947
Molecular FormulaC23H23F2N5O3S
Molecular Weight487.53 g/mol
Exact Mass487.15
IUPAC Name5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)c4nc(F)ccc4F)CC3)s2)ccn1
InChIInChI=1S/C23H23F2N5O3S/c1-33-20-12-15(6-7-26-20)13-27-22(31)18-4-2-16(34-18)14-29-8-10-30(11-9-29)23(32)21-17(24)3-5-19(25)28-21/h2-7,12H,8-11,13-14H2,1H3,(H,27,31)
InChIKeyUVGSIUQNSNNONJ-UHFFFAOYSA-N
XLogP2.71
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide (CID 118136947) is 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide is COc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)c4nc(F)ccc4F)CC3)s2)ccn1.
What is the InChIKey of 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The InChIKey is UVGSIUQNSNNONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3S/c1-33-20-12-15(6-7-26-20)13-27-22(31)18-4-2-16(34-18)14-29-8-10-30(11-9-29)23(32)21-17(24)3-5-19(25)28-21/h2-7,12H,8-11,13-14H2,1H3,(H,27,31).
What are the key properties of 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,6-difluoropyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118136947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).