2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide

C27H23ClF2N6O3S — CID 135211537

IUPAC2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
SMILESCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)s2)cc1=O
InChIInChI=1S/C27H23ClF2N6O3S/c1-4-21(25(38)31-16-6-8-20-14(9-16)12-35(2)34-20)36-13-22(39-3)19(11-23(36)37)18-10-15(28)5-7-17(18)26-32-33-27(40-26)24(29)30/h5-13,21,24H,4H2,1-3H3,(H,31,38)
InChIKeyDFCBCYSQFOUFPJ-UHFFFAOYSA-N
MW585.04 g/mol
LogP6.11
Rot. Bonds8

About 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide

2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide (PubChem CID 135211537) has the molecular formula C27H23ClF2N6O3S and a molecular weight of 585.04 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide.

Molecular Properties

Compound Name2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
PubChem CID135211537
Molecular FormulaC27H23ClF2N6O3S
Molecular Weight585.04 g/mol
Exact Mass584.12
IUPAC Name2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
SMILESCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)s2)cc1=O
InChIInChI=1S/C27H23ClF2N6O3S/c1-4-21(25(38)31-16-6-8-20-14(9-16)12-35(2)34-20)36-13-22(39-3)19(11-23(36)37)18-10-15(28)5-7-17(18)26-32-33-27(40-26)24(29)30/h5-13,21,24H,4H2,1-3H3,(H,31,38)
InChIKeyDFCBCYSQFOUFPJ-UHFFFAOYSA-N
XLogP6.11
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.04
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide?
The IUPAC name of 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide (CID 135211537) is 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide.
What is the SMILES notation for 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide?
The canonical SMILES for 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide is CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)s2)cc1=O.
What is the InChIKey of 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide?
The InChIKey is DFCBCYSQFOUFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O3S/c1-4-21(25(38)31-16-6-8-20-14(9-16)12-35(2)34-20)36-13-22(39-3)19(11-23(36)37)18-10-15(28)5-7-17(18)26-32-33-27(40-26)24(29)30/h5-13,21,24H,4H2,1-3H3,(H,31,38).
What are the key properties of 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide?
2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide has a molecular weight of 585.04 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide is sourced from PubChem (CID 135211537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).