5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide

C26H22ClF3N6O4S — CID 135205910

IUPAC5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide
SMILESCCC(C(=O)Nc1ccc(C(=O)NC)nc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)(F)F)s2)cc1=O
InChIInChI=1S/C26H22ClF3N6O4S/c1-4-19(23(39)33-14-6-8-18(32-11-14)22(38)31-2)36-12-20(40-3)17(10-21(36)37)16-9-13(27)5-7-15(16)24-34-35-25(41-24)26(28,29)30/h5-12,19H,4H2,1-3H3,(H,31,38)(H,33,39)
InChIKeyMTUVSPCBSRPPFH-UHFFFAOYSA-N
MW607.01 g/mol
LogP5.06
Rot. Bonds8

About 5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide

5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide (PubChem CID 135205910) has the molecular formula C26H22ClF3N6O4S and a molecular weight of 607.01 g/mol. Its IUPAC name is 5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide
PubChem CID135205910
Molecular FormulaC26H22ClF3N6O4S
Molecular Weight607.01 g/mol
Exact Mass606.11
IUPAC Name5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide
SMILESCCC(C(=O)Nc1ccc(C(=O)NC)nc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)(F)F)s2)cc1=O
InChIInChI=1S/C26H22ClF3N6O4S/c1-4-19(23(39)33-14-6-8-18(32-11-14)22(38)31-2)36-12-20(40-3)17(10-21(36)37)16-9-13(27)5-7-15(16)24-34-35-25(41-24)26(28,29)30/h5-12,19H,4H2,1-3H3,(H,31,38)(H,33,39)
InChIKeyMTUVSPCBSRPPFH-UHFFFAOYSA-N
XLogP5.06
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.01
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide (CID 135205910) is 5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide is CCC(C(=O)Nc1ccc(C(=O)NC)nc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)(F)F)s2)cc1=O.
What is the InChIKey of 5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide?
The InChIKey is MTUVSPCBSRPPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O4S/c1-4-19(23(39)33-14-6-8-18(32-11-14)22(38)31-2)36-12-20(40-3)17(10-21(36)37)16-9-13(27)5-7-15(16)24-34-35-25(41-24)26(28,29)30/h5-12,19H,4H2,1-3H3,(H,31,38)(H,33,39).
What are the key properties of 5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide?
5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide has a molecular weight of 607.01 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 135205910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).