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

C28H28F4N6O3S — CID 135328834

IUPAC3,3,3-trifluoro-N-[2-fluoro-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)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C28H28F4N6O3S/c1-17-6-7-19-20(8-9-22(29)24(19)38-42(39,40)15-11-28(30,31)32)25(17)41-26-21(5-3-13-34-26)23-10-14-35-27(37-23)36-18-4-2-12-33-16-18/h3,5-10,13-14,18,33,38H,2,4,11-12,15-16H2,1H3,(H,35,36,37)/t18-/m0/s1
InChIKeyUPPLXTQSJMKHNM-SFHVURJKSA-N
MW604.63 g/mol
LogP5.79
Rot. Bonds9

About 3,3,3-trifluoro-N-[2-fluoro-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-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide (PubChem CID 135328834) has the molecular formula C28H28F4N6O3S and a molecular weight of 604.63 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-fluoro-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-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
PubChem CID135328834
Molecular FormulaC28H28F4N6O3S
Molecular Weight604.63 g/mol
Exact Mass604.19
IUPAC Name3,3,3-trifluoro-N-[2-fluoro-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)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C28H28F4N6O3S/c1-17-6-7-19-20(8-9-22(29)24(19)38-42(39,40)15-11-28(30,31)32)25(17)41-26-21(5-3-13-34-26)23-10-14-35-27(37-23)36-18-4-2-12-33-16-18/h3,5-10,13-14,18,33,38H,2,4,11-12,15-16H2,1H3,(H,35,36,37)/t18-/m0/s1
InChIKeyUPPLXTQSJMKHNM-SFHVURJKSA-N
XLogP5.79
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-fluoro-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-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide (CID 135328834) is 3,3,3-trifluoro-N-[2-fluoro-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-[2-fluoro-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-[2-fluoro-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)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 3,3,3-trifluoro-N-[2-fluoro-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 UPPLXTQSJMKHNM-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28F4N6O3S/c1-17-6-7-19-20(8-9-22(29)24(19)38-42(39,40)15-11-28(30,31)32)25(17)41-26-21(5-3-13-34-26)23-10-14-35-27(37-23)36-18-4-2-12-33-16-18/h3,5-10,13-14,18,33,38H,2,4,11-12,15-16H2,1H3,(H,35,36,37)/t18-/m0/s1.
What are the key properties of 3,3,3-trifluoro-N-[2-fluoro-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-[2-fluoro-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 604.63 g/mol, XLogP of 5.79, 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-[2-fluoro-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 135328834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).