N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine

C24H28BrF2N5O — CID 69328859

IUPACN-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine
SMILESFC(F)(CN1CCC(Nc2nccc3c2cnn3C2CCCCO2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C24H28BrF2N5O/c25-18-6-4-17(5-7-18)24(26,27)16-31-12-9-19(10-13-31)30-23-20-15-29-32(21(20)8-11-28-23)22-3-1-2-14-33-22/h4-8,11,15,19,22H,1-3,9-10,12-14,16H2,(H,28,30)
InChIKeyHIUBNHFITWDWKS-UHFFFAOYSA-N
MW520.42 g/mol
LogP5.56
Rot. Bonds6

About N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine

N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine (PubChem CID 69328859) has the molecular formula C24H28BrF2N5O and a molecular weight of 520.42 g/mol. Its IUPAC name is N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine
PubChem CID69328859
Molecular FormulaC24H28BrF2N5O
Molecular Weight520.42 g/mol
Exact Mass519.14
IUPAC NameN-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine
SMILESFC(F)(CN1CCC(Nc2nccc3c2cnn3C2CCCCO2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C24H28BrF2N5O/c25-18-6-4-17(5-7-18)24(26,27)16-31-12-9-19(10-13-31)30-23-20-15-29-32(21(20)8-11-28-23)22-3-1-2-14-33-22/h4-8,11,15,19,22H,1-3,9-10,12-14,16H2,(H,28,30)
InChIKeyHIUBNHFITWDWKS-UHFFFAOYSA-N
XLogP5.56
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine?
The IUPAC name of N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine (CID 69328859) is N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine is FC(F)(CN1CCC(Nc2nccc3c2cnn3C2CCCCO2)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine?
The InChIKey is HIUBNHFITWDWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrF2N5O/c25-18-6-4-17(5-7-18)24(26,27)16-31-12-9-19(10-13-31)30-23-20-15-29-32(21(20)8-11-28-23)22-3-1-2-14-33-22/h4-8,11,15,19,22H,1-3,9-10,12-14,16H2,(H,28,30).
What are the key properties of N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine?
N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine has a molecular weight of 520.42 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 69328859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).