N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline

C28H34F3N5S — CID 145238892

IUPACN-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline
SMILESCc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CCC(F)CC3)CC2)c1
InChIInChI=1S/C28H34F3N5S/c1-19-3-2-4-24(15-19)36(37-25-11-13-35(14-12-25)23-9-6-21(29)7-10-23)18-22-8-5-20(17-32-22)26-16-27(28(30)31)34-33-26/h2-5,8,15,17,21,23,25,28H,6-7,9-14,16,18H2,1H3
InChIKeyZHIQEDIPPPMYGF-UHFFFAOYSA-N
MW529.68 g/mol
LogP6.60
Rot. Bonds8

About N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline

N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline (PubChem CID 145238892) has the molecular formula C28H34F3N5S and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline.

Molecular Properties

Compound NameN-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline
PubChem CID145238892
Molecular FormulaC28H34F3N5S
Molecular Weight529.68 g/mol
Exact Mass529.25
IUPAC NameN-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline
SMILESCc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CCC(F)CC3)CC2)c1
InChIInChI=1S/C28H34F3N5S/c1-19-3-2-4-24(15-19)36(37-25-11-13-35(14-12-25)23-9-6-21(29)7-10-23)18-22-8-5-20(17-32-22)26-16-27(28(30)31)34-33-26/h2-5,8,15,17,21,23,25,28H,6-7,9-14,16,18H2,1H3
InChIKeyZHIQEDIPPPMYGF-UHFFFAOYSA-N
XLogP6.60
TPSA44.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline?
The IUPAC name of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline (CID 145238892) is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline is Cc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CCC(F)CC3)CC2)c1.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline?
The InChIKey is ZHIQEDIPPPMYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5S/c1-19-3-2-4-24(15-19)36(37-25-11-13-35(14-12-25)23-9-6-21(29)7-10-23)18-22-8-5-20(17-32-22)26-16-27(28(30)31)34-33-26/h2-5,8,15,17,21,23,25,28H,6-7,9-14,16,18H2,1H3.
What are the key properties of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline?
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline has a molecular weight of 529.68 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(4-fluorocyclohexyl)piperidin-4-yl]sulfanyl-3-methylaniline is sourced from PubChem (CID 145238892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).