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

C27H30F2N6O2S — CID 67409467

IUPAC1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCc1ccc(CN2CCN(c3ccccn3)CC2)cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F
InChIInChI=1S/C27H30F2N6O2S/c1-19-6-7-20(17-33-11-13-34(14-12-33)25-5-3-4-10-30-25)15-22(19)23-8-9-24-26(31-23)32(2)38(36,37)35(24)18-21-16-27(21,28)29/h3-10,15,21H,11-14,16-18H2,1-2H3
InChIKeyRVJBFLPXNFMQMM-UHFFFAOYSA-N
MW540.64 g/mol
LogP3.93
Rot. Bonds6

About 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (PubChem CID 67409467) has the molecular formula C27H30F2N6O2S and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
PubChem CID67409467
Molecular FormulaC27H30F2N6O2S
Molecular Weight540.64 g/mol
Exact Mass540.21
IUPAC Name1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCc1ccc(CN2CCN(c3ccccn3)CC2)cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F
InChIInChI=1S/C27H30F2N6O2S/c1-19-6-7-20(17-33-11-13-34(14-12-33)25-5-3-4-10-30-25)15-22(19)23-8-9-24-26(31-23)32(2)38(36,37)35(24)18-21-16-27(21,28)29/h3-10,15,21H,11-14,16-18H2,1-2H3
InChIKeyRVJBFLPXNFMQMM-UHFFFAOYSA-N
XLogP3.93
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (CID 67409467) is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is Cc1ccc(CN2CCN(c3ccccn3)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-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The InChIKey is RVJBFLPXNFMQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2S/c1-19-6-7-20(17-33-11-13-34(14-12-33)25-5-3-4-10-30-25)15-22(19)23-8-9-24-26(31-23)32(2)38(36,37)35(24)18-21-16-27(21,28)29/h3-10,15,21H,11-14,16-18H2,1-2H3.
What are the key properties of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide has a molecular weight of 540.64 g/mol, XLogP of 3.93, 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-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is sourced from PubChem (CID 67409467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).