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

C21H13ClF3N5O3S — CID 155342301

IUPACN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide
SMILESO=C(Nc1nnc(OCc2ccc(Cl)cn2)s1)c1ccncc1-c1c(F)cccc1OC(F)F
InChIInChI=1S/C21H13ClF3N5O3S/c22-11-4-5-12(27-8-11)10-32-21-30-29-20(34-21)28-18(31)13-6-7-26-9-14(13)17-15(23)2-1-3-16(17)33-19(24)25/h1-9,19H,10H2,(H,28,29,31)
InChIKeyQZGULJMVAKPOTE-UHFFFAOYSA-N
MW507.88 g/mol
LogP5.22
Rot. Bonds8

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

N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide (PubChem CID 155342301) has the molecular formula C21H13ClF3N5O3S and a molecular weight of 507.88 g/mol. Its IUPAC name is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide
PubChem CID155342301
Molecular FormulaC21H13ClF3N5O3S
Molecular Weight507.88 g/mol
Exact Mass507.04
IUPAC NameN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide
SMILESO=C(Nc1nnc(OCc2ccc(Cl)cn2)s1)c1ccncc1-c1c(F)cccc1OC(F)F
InChIInChI=1S/C21H13ClF3N5O3S/c22-11-4-5-12(27-8-11)10-32-21-30-29-20(34-21)28-18(31)13-6-7-26-9-14(13)17-15(23)2-1-3-16(17)33-19(24)25/h1-9,19H,10H2,(H,28,29,31)
InChIKeyQZGULJMVAKPOTE-UHFFFAOYSA-N
XLogP5.22
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.88
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide?
The IUPAC name of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide (CID 155342301) is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide is O=C(Nc1nnc(OCc2ccc(Cl)cn2)s1)c1ccncc1-c1c(F)cccc1OC(F)F.
What is the InChIKey of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide?
The InChIKey is QZGULJMVAKPOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O3S/c22-11-4-5-12(27-8-11)10-32-21-30-29-20(34-21)28-18(31)13-6-7-26-9-14(13)17-15(23)2-1-3-16(17)33-19(24)25/h1-9,19H,10H2,(H,28,29,31).
What are the key properties of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide?
N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide has a molecular weight of 507.88 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3-[2-(difluoromethoxy)-6-fluorophenyl]pyridine-4-carboxamide is sourced from PubChem (CID 155342301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).