N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C22H21F2N9O2S2 — CID 170566860

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCn1nccc1C1CCC(c2cc(S(=O)(=O)NC3(C#N)CC3)cn3c(-c4nnc(C(F)F)s4)nnc23)C1
InChIInChI=1S/C22H21F2N9O2S2/c1-32-16(4-7-26-32)13-3-2-12(8-13)15-9-14(37(34,35)31-22(11-25)5-6-22)10-33-18(15)27-28-19(33)21-30-29-20(36-21)17(23)24/h4,7,9-10,12-13,17,31H,2-3,5-6,8H2,1H3
InChIKeyNLPQWCPSIKUMET-UHFFFAOYSA-N
MW545.60 g/mol
LogP3.30
Rot. Bonds7

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 170566860) has the molecular formula C22H21F2N9O2S2 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID170566860
Molecular FormulaC22H21F2N9O2S2
Molecular Weight545.60 g/mol
Exact Mass545.12
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCn1nccc1C1CCC(c2cc(S(=O)(=O)NC3(C#N)CC3)cn3c(-c4nnc(C(F)F)s4)nnc23)C1
InChIInChI=1S/C22H21F2N9O2S2/c1-32-16(4-7-26-32)13-3-2-12(8-13)15-9-14(37(34,35)31-22(11-25)5-6-22)10-33-18(15)27-28-19(33)21-30-29-20(36-21)17(23)24/h4,7,9-10,12-13,17,31H,2-3,5-6,8H2,1H3
InChIKeyNLPQWCPSIKUMET-UHFFFAOYSA-N
XLogP3.30
TPSA143.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 170566860) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is Cn1nccc1C1CCC(c2cc(S(=O)(=O)NC3(C#N)CC3)cn3c(-c4nnc(C(F)F)s4)nnc23)C1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is NLPQWCPSIKUMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N9O2S2/c1-32-16(4-7-26-32)13-3-2-12(8-13)15-9-14(37(34,35)31-22(11-25)5-6-22)10-33-18(15)27-28-19(33)21-30-29-20(36-21)17(23)24/h4,7,9-10,12-13,17,31H,2-3,5-6,8H2,1H3.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 545.60 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-[3-(2-methylpyrazol-3-yl)cyclopentyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 170566860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).