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

C27H29F4N7O3S — CID 144993330

IUPAC5-[4-[3-fluoro-2-oxo-4-(2-piperidin-1-ylprop-2-enoylamino)-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC=C(C(=O)Nc1ccn(CCCCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)c(=O)c1F)N1CCCCC1
InChIInChI=1S/C27H29F4N7O3S/c1-17(37-11-4-2-5-12-37)23(39)34-20-9-14-38(26(41)22(20)28)13-6-3-7-21-35-36-25(42-21)24(40)33-16-19-15-18(8-10-32-19)27(29,30)31/h8-10,14-15H,1-7,11-13,16H2,(H,33,40)(H,34,39)
InChIKeyVQHFFZGBTGTCJZ-UHFFFAOYSA-N
MW607.63 g/mol
LogP4.14
Rot. Bonds11

About 5-[4-[3-fluoro-2-oxo-4-(2-piperidin-1-ylprop-2-enoylamino)-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-ylprop-2-enoylamino)-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 144993330) has the molecular formula C27H29F4N7O3S and a molecular weight of 607.63 g/mol. Its IUPAC name is 5-[4-[3-fluoro-2-oxo-4-(2-piperidin-1-ylprop-2-enoylamino)-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-ylprop-2-enoylamino)-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID144993330
Molecular FormulaC27H29F4N7O3S
Molecular Weight607.63 g/mol
Exact Mass607.20
IUPAC Name5-[4-[3-fluoro-2-oxo-4-(2-piperidin-1-ylprop-2-enoylamino)-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC=C(C(=O)Nc1ccn(CCCCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)c(=O)c1F)N1CCCCC1
InChIInChI=1S/C27H29F4N7O3S/c1-17(37-11-4-2-5-12-37)23(39)34-20-9-14-38(26(41)22(20)28)13-6-3-7-21-35-36-25(42-21)24(40)33-16-19-15-18(8-10-32-19)27(29,30)31/h8-10,14-15H,1-7,11-13,16H2,(H,33,40)(H,34,39)
InChIKeyVQHFFZGBTGTCJZ-UHFFFAOYSA-N
XLogP4.14
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.63
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-ylprop-2-enoylamino)-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-ylprop-2-enoylamino)-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 144993330) is 5-[4-[3-fluoro-2-oxo-4-(2-piperidin-1-ylprop-2-enoylamino)-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-ylprop-2-enoylamino)-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-ylprop-2-enoylamino)-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is C=C(C(=O)Nc1ccn(CCCCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)c(=O)c1F)N1CCCCC1.
What is the InChIKey of 5-[4-[3-fluoro-2-oxo-4-(2-piperidin-1-ylprop-2-enoylamino)-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VQHFFZGBTGTCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N7O3S/c1-17(37-11-4-2-5-12-37)23(39)34-20-9-14-38(26(41)22(20)28)13-6-3-7-21-35-36-25(42-21)24(40)33-16-19-15-18(8-10-32-19)27(29,30)31/h8-10,14-15H,1-7,11-13,16H2,(H,33,40)(H,34,39).
What are the key properties of 5-[4-[3-fluoro-2-oxo-4-(2-piperidin-1-ylprop-2-enoylamino)-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-ylprop-2-enoylamino)-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 607.63 g/mol, XLogP of 4.14, 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-ylprop-2-enoylamino)-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 144993330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).