4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline

C31H28F8N4 — CID 138698525

IUPAC4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(N)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C31H28F8N4/c1-3-17-6-5-7-18(4-2)28(17)43-29(21-13-25(33)26(40)14-24(21)32)22-16-42(11-10-27(22)41-43)15-19-8-9-20(30(34,35)36)12-23(19)31(37,38)39/h5-9,12-14H,3-4,10-11,15-16,40H2,1-2H3
InChIKeyXXALXNFXUIBMBE-UHFFFAOYSA-N
MW608.58 g/mol
LogP8.12
Rot. Bonds6

About 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline

4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline (PubChem CID 138698525) has the molecular formula C31H28F8N4 and a molecular weight of 608.58 g/mol. Its IUPAC name is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline
PubChem CID138698525
Molecular FormulaC31H28F8N4
Molecular Weight608.58 g/mol
Exact Mass608.22
IUPAC Name4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(N)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C31H28F8N4/c1-3-17-6-5-7-18(4-2)28(17)43-29(21-13-25(33)26(40)14-24(21)32)22-16-42(11-10-27(22)41-43)15-19-8-9-20(30(34,35)36)12-23(19)31(37,38)39/h5-9,12-14H,3-4,10-11,15-16,40H2,1-2H3
InChIKeyXXALXNFXUIBMBE-UHFFFAOYSA-N
XLogP8.12
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.58
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline?
The IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline (CID 138698525) is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline.
What is the SMILES notation for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline?
The canonical SMILES for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(N)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)CC2.
What is the InChIKey of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline?
The InChIKey is XXALXNFXUIBMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F8N4/c1-3-17-6-5-7-18(4-2)28(17)43-29(21-13-25(33)26(40)14-24(21)32)22-16-42(11-10-27(22)41-43)15-19-8-9-20(30(34,35)36)12-23(19)31(37,38)39/h5-9,12-14H,3-4,10-11,15-16,40H2,1-2H3.
What are the key properties of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline?
4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline has a molecular weight of 608.58 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline is sourced from PubChem (CID 138698525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).