5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C26H29F4N7O3S — CID 118622426

IUPAC5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CN1CCCCC1)Nc1ccn(CCCCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)c(=O)c1F
InChIInChI=1S/C26H29F4N7O3S/c27-22-19(33-20(38)16-36-10-3-1-4-11-36)8-13-37(25(22)40)12-5-2-6-21-34-35-24(41-21)23(39)32-15-18-14-17(7-9-31-18)26(28,29)30/h7-9,13-14H,1-6,10-12,15-16H2,(H,32,39)(H,33,38)
InChIKeyVXAQHNJRTMSCKV-UHFFFAOYSA-N
MW595.62 g/mol
LogP3.63
Rot. Bonds11

About 5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118622426) has the molecular formula C26H29F4N7O3S and a molecular weight of 595.62 g/mol. Its IUPAC name is 5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118622426
Molecular FormulaC26H29F4N7O3S
Molecular Weight595.62 g/mol
Exact Mass595.20
IUPAC Name5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(CN1CCCCC1)Nc1ccn(CCCCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)c(=O)c1F
InChIInChI=1S/C26H29F4N7O3S/c27-22-19(33-20(38)16-36-10-3-1-4-11-36)8-13-37(25(22)40)12-5-2-6-21-34-35-24(41-21)23(39)32-15-18-14-17(7-9-31-18)26(28,29)30/h7-9,13-14H,1-6,10-12,15-16H2,(H,32,39)(H,33,38)
InChIKeyVXAQHNJRTMSCKV-UHFFFAOYSA-N
XLogP3.63
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118622426) is 5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(CN1CCCCC1)Nc1ccn(CCCCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)c(=O)c1F.
What is the InChIKey of 5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VXAQHNJRTMSCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N7O3S/c27-22-19(33-20(38)16-36-10-3-1-4-11-36)8-13-37(25(22)40)12-5-2-6-21-34-35-24(41-21)23(39)32-15-18-14-17(7-9-31-18)26(28,29)30/h7-9,13-14H,1-6,10-12,15-16H2,(H,32,39)(H,33,38).
What are the key properties of 5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118622426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).