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

C27H26F4N6O3S — CID 155925857

IUPAC2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
SMILESCc1c(F)c(NS(=O)(=O)CC(F)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C27H26F4N6O3S/c1-16-22(28)23(37-41(38,39)15-27(29,30)31)18-7-2-3-8-19(18)24(16)40-25-20(9-5-12-33-25)21-10-13-34-26(36-21)35-17-6-4-11-32-14-17/h2-3,5,7-10,12-13,17,32,37H,4,6,11,14-15H2,1H3,(H,34,35,36)/t17-/m0/s1
InChIKeyOIBXRLOQDGELGQ-KRWDZBQOSA-N
MW590.60 g/mol
LogP5.40
Rot. Bonds8

About 2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide

2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide (PubChem CID 155925857) has the molecular formula C27H26F4N6O3S and a molecular weight of 590.60 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
PubChem CID155925857
Molecular FormulaC27H26F4N6O3S
Molecular Weight590.60 g/mol
Exact Mass590.17
IUPAC Name2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
SMILESCc1c(F)c(NS(=O)(=O)CC(F)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C27H26F4N6O3S/c1-16-22(28)23(37-41(38,39)15-27(29,30)31)18-7-2-3-8-19(18)24(16)40-25-20(9-5-12-33-25)21-10-13-34-26(36-21)35-17-6-4-11-32-14-17/h2-3,5,7-10,12-13,17,32,37H,4,6,11,14-15H2,1H3,(H,34,35,36)/t17-/m0/s1
InChIKeyOIBXRLOQDGELGQ-KRWDZBQOSA-N
XLogP5.40
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide (CID 155925857) is 2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide is Cc1c(F)c(NS(=O)(=O)CC(F)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?
The InChIKey is OIBXRLOQDGELGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26F4N6O3S/c1-16-22(28)23(37-41(38,39)15-27(29,30)31)18-7-2-3-8-19(18)24(16)40-25-20(9-5-12-33-25)21-10-13-34-26(36-21)35-17-6-4-11-32-14-17/h2-3,5,7-10,12-13,17,32,37H,4,6,11,14-15H2,1H3,(H,34,35,36)/t17-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?
2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide has a molecular weight of 590.60 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide is sourced from PubChem (CID 155925857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).