S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine

C29H27F2N5OS — CID 167065155

IUPACS-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
SMILESNSc1ccc(-c2cnn3cc(-c4ccc(OC(F)(F)CN5CCCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C29H27F2N5OS/c30-29(31,19-35-14-4-1-5-15-35)37-22-10-8-20(9-11-22)21-16-33-28-26(17-34-36(28)18-21)24-12-13-27(38-32)25-7-3-2-6-23(24)25/h2-3,6-13,16-18H,1,4-5,14-15,19,32H2
InChIKeyRTELXBFCKDIOKS-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.64
Rot. Bonds7

About S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine

S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine (PubChem CID 167065155) has the molecular formula C29H27F2N5OS and a molecular weight of 531.63 g/mol. Its IUPAC name is S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
PubChem CID167065155
Molecular FormulaC29H27F2N5OS
Molecular Weight531.63 g/mol
Exact Mass531.19
IUPAC NameS-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
SMILESNSc1ccc(-c2cnn3cc(-c4ccc(OC(F)(F)CN5CCCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C29H27F2N5OS/c30-29(31,19-35-14-4-1-5-15-35)37-22-10-8-20(9-11-22)21-16-33-28-26(17-34-36(28)18-21)24-12-13-27(38-32)25-7-3-2-6-23(24)25/h2-3,6-13,16-18H,1,4-5,14-15,19,32H2
InChIKeyRTELXBFCKDIOKS-UHFFFAOYSA-N
XLogP6.64
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine?
The IUPAC name of S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine (CID 167065155) is S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine.
What is the SMILES notation for S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine?
The canonical SMILES for S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine is NSc1ccc(-c2cnn3cc(-c4ccc(OC(F)(F)CN5CCCCC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine?
The InChIKey is RTELXBFCKDIOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5OS/c30-29(31,19-35-14-4-1-5-15-35)37-22-10-8-20(9-11-22)21-16-33-28-26(17-34-36(28)18-21)24-12-13-27(38-32)25-7-3-2-6-23(24)25/h2-3,6-13,16-18H,1,4-5,14-15,19,32H2.
What are the key properties of S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine?
S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine has a molecular weight of 531.63 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine is sourced from PubChem (CID 167065155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).