3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide

C28H29F3N6O3S — CID 135327057

IUPAC3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
SMILESCc1ccc2c(NS(=O)(=O)CCC(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C28H29F3N6O3S/c1-18-9-10-20-21(6-2-8-24(20)37-41(38,39)16-12-28(29,30)31)25(18)40-26-22(7-4-14-33-26)23-11-15-34-27(36-23)35-19-5-3-13-32-17-19/h2,4,6-11,14-15,19,32,37H,3,5,12-13,16-17H2,1H3,(H,34,35,36)/t19-/m0/s1
InChIKeyUZGZJJYPTHPTIC-IBGZPJMESA-N
MW586.64 g/mol
LogP5.65
Rot. Bonds9

About 3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide

3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide (PubChem CID 135327057) has the molecular formula C28H29F3N6O3S and a molecular weight of 586.64 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
PubChem CID135327057
Molecular FormulaC28H29F3N6O3S
Molecular Weight586.64 g/mol
Exact Mass586.20
IUPAC Name3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
SMILESCc1ccc2c(NS(=O)(=O)CCC(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C28H29F3N6O3S/c1-18-9-10-20-21(6-2-8-24(20)37-41(38,39)16-12-28(29,30)31)25(18)40-26-22(7-4-14-33-26)23-11-15-34-27(36-23)35-19-5-3-13-32-17-19/h2,4,6-11,14-15,19,32,37H,3,5,12-13,16-17H2,1H3,(H,34,35,36)/t19-/m0/s1
InChIKeyUZGZJJYPTHPTIC-IBGZPJMESA-N
XLogP5.65
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide (CID 135327057) is 3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide is Cc1ccc2c(NS(=O)(=O)CCC(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide?
The InChIKey is UZGZJJYPTHPTIC-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29F3N6O3S/c1-18-9-10-20-21(6-2-8-24(20)37-41(38,39)16-12-28(29,30)31)25(18)40-26-22(7-4-14-33-26)23-11-15-34-27(36-23)35-19-5-3-13-32-17-19/h2,4,6-11,14-15,19,32,37H,3,5,12-13,16-17H2,1H3,(H,34,35,36)/t19-/m0/s1.
What are the key properties of 3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide has a molecular weight of 586.64 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 135327057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).