6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C26H37FN4O3 — CID 68973171

IUPAC6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOCCOc1ccc(NC2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1
InChIInChI=1S/C26H37FN4O3/c1-18-17-24(27)29-20(3)25(18)26(32)28-12-9-19(2)31-13-10-22(11-14-31)30-21-5-7-23(8-6-21)34-16-15-33-4/h5-8,17,19,22,30H,9-16H2,1-4H3,(H,28,32)/t19-/m1/s1
InChIKeyQSADSTQKLRNEFC-LJQANCHMSA-N
MW472.61 g/mol
LogP3.95
Rot. Bonds11

About 6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 68973171) has the molecular formula C26H37FN4O3 and a molecular weight of 472.61 g/mol. Its IUPAC name is 6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID68973171
Molecular FormulaC26H37FN4O3
Molecular Weight472.61 g/mol
Exact Mass472.28
IUPAC Name6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOCCOc1ccc(NC2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1
InChIInChI=1S/C26H37FN4O3/c1-18-17-24(27)29-20(3)25(18)26(32)28-12-9-19(2)31-13-10-22(11-14-31)30-21-5-7-23(8-6-21)34-16-15-33-4/h5-8,17,19,22,30H,9-16H2,1-4H3,(H,28,32)/t19-/m1/s1
InChIKeyQSADSTQKLRNEFC-LJQANCHMSA-N
XLogP3.95
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 68973171) is 6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is COCCOc1ccc(NC2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1.
What is the InChIKey of 6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is QSADSTQKLRNEFC-LJQANCHMSA-N. The full InChI is InChI=1S/C26H37FN4O3/c1-18-17-24(27)29-20(3)25(18)26(32)28-12-9-19(2)31-13-10-22(11-14-31)30-21-5-7-23(8-6-21)34-16-15-33-4/h5-8,17,19,22,30H,9-16H2,1-4H3,(H,28,32)/t19-/m1/s1.
What are the key properties of 6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3R)-3-[4-[4-(2-methoxyethoxy)anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 68973171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).