1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine

C25H23F2N7OS — CID 165125677

IUPAC1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine
SMILESCc1nn(-c2cc(SC3CCNCC3)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)ncc12
InChIInChI=1S/C25H23F2N7OS/c1-15-18-13-30-20(19-14-31-33-10-2-7-29-24(19)33)12-21(18)34(32-15)22-11-17(3-4-23(22)35-25(26)27)36-16-5-8-28-9-6-16/h2-4,7,10-14,16,25,28H,5-6,8-9H2,1H3
InChIKeyDTNXZTOVPWLPIA-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.88
Rot. Bonds6

About 1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine

1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine (PubChem CID 165125677) has the molecular formula C25H23F2N7OS and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine
PubChem CID165125677
Molecular FormulaC25H23F2N7OS
Molecular Weight507.57 g/mol
Exact Mass507.17
IUPAC Name1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine
SMILESCc1nn(-c2cc(SC3CCNCC3)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)ncc12
InChIInChI=1S/C25H23F2N7OS/c1-15-18-13-30-20(19-14-31-33-10-2-7-29-24(19)33)12-21(18)34(32-15)22-11-17(3-4-23(22)35-25(26)27)36-16-5-8-28-9-6-16/h2-4,7,10-14,16,25,28H,5-6,8-9H2,1H3
InChIKeyDTNXZTOVPWLPIA-UHFFFAOYSA-N
XLogP4.88
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine?
The IUPAC name of 1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine (CID 165125677) is 1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine is Cc1nn(-c2cc(SC3CCNCC3)ccc2OC(F)F)c2cc(-c3cnn4cccnc34)ncc12.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine?
The InChIKey is DTNXZTOVPWLPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7OS/c1-15-18-13-30-20(19-14-31-33-10-2-7-29-24(19)33)12-21(18)34(32-15)22-11-17(3-4-23(22)35-25(26)27)36-16-5-8-28-9-6-16/h2-4,7,10-14,16,25,28H,5-6,8-9H2,1H3.
What are the key properties of 1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine?
1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine has a molecular weight of 507.57 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 165125677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).