3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide

C30H32F3N7O2S — CID 134507647

IUPAC3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide
SMILESCc1cc(C(F)(F)F)c(NC2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2cccnc2S(N)=O)CC1
InChIInChI=1S/C30H32F3N7O2S/c1-20-17-24(30(31,32)33)25(37-22-8-11-38(12-9-22)26-6-3-2-5-21(26)19-34)18-23(20)29(41)40-15-13-39(14-16-40)27-7-4-10-36-28(27)43(35)42/h2-7,10,17-18,22,37H,8-9,11-16,35H2,1H3
InChIKeyMAGSQPCLIPIIBB-UHFFFAOYSA-N
MW611.69 g/mol
LogP4.31
Rot. Bonds6

About 3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide

3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide (PubChem CID 134507647) has the molecular formula C30H32F3N7O2S and a molecular weight of 611.69 g/mol. Its IUPAC name is 3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide.

Molecular Properties

Compound Name3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide
PubChem CID134507647
Molecular FormulaC30H32F3N7O2S
Molecular Weight611.69 g/mol
Exact Mass611.23
IUPAC Name3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide
SMILESCc1cc(C(F)(F)F)c(NC2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2cccnc2S(N)=O)CC1
InChIInChI=1S/C30H32F3N7O2S/c1-20-17-24(30(31,32)33)25(37-22-8-11-38(12-9-22)26-6-3-2-5-21(26)19-34)18-23(20)29(41)40-15-13-39(14-16-40)27-7-4-10-36-28(27)43(35)42/h2-7,10,17-18,22,37H,8-9,11-16,35H2,1H3
InChIKeyMAGSQPCLIPIIBB-UHFFFAOYSA-N
XLogP4.31
TPSA118.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.69
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide?
The IUPAC name of 3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide (CID 134507647) is 3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide.
What is the SMILES notation for 3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide?
The canonical SMILES for 3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide is Cc1cc(C(F)(F)F)c(NC2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2cccnc2S(N)=O)CC1.
What is the InChIKey of 3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide?
The InChIKey is MAGSQPCLIPIIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O2S/c1-20-17-24(30(31,32)33)25(37-22-8-11-38(12-9-22)26-6-3-2-5-21(26)19-34)18-23(20)29(41)40-15-13-39(14-16-40)27-7-4-10-36-28(27)43(35)42/h2-7,10,17-18,22,37H,8-9,11-16,35H2,1H3.
What are the key properties of 3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide?
3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide has a molecular weight of 611.69 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2-methyl-4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-sulfinamide is sourced from PubChem (CID 134507647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).