1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

C24H30F2N4O4S2 — CID 67410363

IUPAC1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCc1ccc(CN2CCC(S(C)(=O)=O)CC2)cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F
InChIInChI=1S/C24H30F2N4O4S2/c1-16-4-5-17(14-29-10-8-19(9-11-29)35(3,31)32)12-20(16)21-6-7-22-23(27-21)28(2)36(33,34)30(22)15-18-13-24(18,25)26/h4-7,12,18-19H,8-11,13-15H2,1-3H3
InChIKeyLOSBFZAXKVTWGQ-UHFFFAOYSA-N
MW540.66 g/mol
LogP3.22
Rot. Bonds6

About 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (PubChem CID 67410363) has the molecular formula C24H30F2N4O4S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
PubChem CID67410363
Molecular FormulaC24H30F2N4O4S2
Molecular Weight540.66 g/mol
Exact Mass540.17
IUPAC Name1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCc1ccc(CN2CCC(S(C)(=O)=O)CC2)cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F
InChIInChI=1S/C24H30F2N4O4S2/c1-16-4-5-17(14-29-10-8-19(9-11-29)35(3,31)32)12-20(16)21-6-7-22-23(27-21)28(2)36(33,34)30(22)15-18-13-24(18,25)26/h4-7,12,18-19H,8-11,13-15H2,1-3H3
InChIKeyLOSBFZAXKVTWGQ-UHFFFAOYSA-N
XLogP3.22
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (CID 67410363) is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.
What is the SMILES notation for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The canonical SMILES for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is Cc1ccc(CN2CCC(S(C)(=O)=O)CC2)cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F.
What is the InChIKey of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The InChIKey is LOSBFZAXKVTWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O4S2/c1-16-4-5-17(14-29-10-8-19(9-11-29)35(3,31)32)12-20(16)21-6-7-22-23(27-21)28(2)36(33,34)30(22)15-18-13-24(18,25)26/h4-7,12,18-19H,8-11,13-15H2,1-3H3.
What are the key properties of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide has a molecular weight of 540.66 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is sourced from PubChem (CID 67410363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).