N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide

C22H12ClF3N6O3S — CID 155342196

IUPACN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide
SMILESN#Cc1cc(-c2c(F)cccc2OC(F)F)c(C(=O)Nc2nnc(OCc3ccc(Cl)cn3)s2)cn1
InChIInChI=1S/C22H12ClF3N6O3S/c23-11-4-5-12(28-8-11)10-34-22-32-31-21(36-22)30-19(33)15-9-29-13(7-27)6-14(15)18-16(24)2-1-3-17(18)35-20(25)26/h1-6,8-9,20H,10H2,(H,30,31,33)
InChIKeyXSMXPDQGKLOILQ-UHFFFAOYSA-N
MW532.89 g/mol
LogP5.09
Rot. Bonds8

About N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide

N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide (PubChem CID 155342196) has the molecular formula C22H12ClF3N6O3S and a molecular weight of 532.89 g/mol. Its IUPAC name is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide
PubChem CID155342196
Molecular FormulaC22H12ClF3N6O3S
Molecular Weight532.89 g/mol
Exact Mass532.03
IUPAC NameN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide
SMILESN#Cc1cc(-c2c(F)cccc2OC(F)F)c(C(=O)Nc2nnc(OCc3ccc(Cl)cn3)s2)cn1
InChIInChI=1S/C22H12ClF3N6O3S/c23-11-4-5-12(28-8-11)10-34-22-32-31-21(36-22)30-19(33)15-9-29-13(7-27)6-14(15)18-16(24)2-1-3-17(18)35-20(25)26/h1-6,8-9,20H,10H2,(H,30,31,33)
InChIKeyXSMXPDQGKLOILQ-UHFFFAOYSA-N
XLogP5.09
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.89
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide?
The IUPAC name of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide (CID 155342196) is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide is N#Cc1cc(-c2c(F)cccc2OC(F)F)c(C(=O)Nc2nnc(OCc3ccc(Cl)cn3)s2)cn1.
What is the InChIKey of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide?
The InChIKey is XSMXPDQGKLOILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N6O3S/c23-11-4-5-12(28-8-11)10-34-22-32-31-21(36-22)30-19(33)15-9-29-13(7-27)6-14(15)18-16(24)2-1-3-17(18)35-20(25)26/h1-6,8-9,20H,10H2,(H,30,31,33).
What are the key properties of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide?
N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide has a molecular weight of 532.89 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155342196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).