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

C26H25F3N6O3S — CID 155925860

IUPAC2,2,2-trifluoro-N-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c2ccccc12
InChIInChI=1S/C26H25F3N6O3S/c27-26(28,29)16-39(36,37)35-22-9-10-23(19-7-2-1-6-18(19)22)38-24-20(8-4-13-31-24)21-11-14-32-25(34-21)33-17-5-3-12-30-15-17/h1-2,4,6-11,13-14,17,30,35H,3,5,12,15-16H2,(H,32,33,34)/t17-/m0/s1
InChIKeyLVBYPSVRFGNRPW-KRWDZBQOSA-N
MW558.59 g/mol
LogP4.95
Rot. Bonds8

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

2,2,2-trifluoro-N-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide (PubChem CID 155925860) has the molecular formula C26H25F3N6O3S and a molecular weight of 558.59 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[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-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
PubChem CID155925860
Molecular FormulaC26H25F3N6O3S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC Name2,2,2-trifluoro-N-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c2ccccc12
InChIInChI=1S/C26H25F3N6O3S/c27-26(28,29)16-39(36,37)35-22-9-10-23(19-7-2-1-6-18(19)22)38-24-20(8-4-13-31-24)21-11-14-32-25(34-21)33-17-5-3-12-30-15-17/h1-2,4,6-11,13-14,17,30,35H,3,5,12,15-16H2,(H,32,33,34)/t17-/m0/s1
InChIKeyLVBYPSVRFGNRPW-KRWDZBQOSA-N
XLogP4.95
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[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-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide (CID 155925860) is 2,2,2-trifluoro-N-[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-[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-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c2ccccc12.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?
The InChIKey is LVBYPSVRFGNRPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25F3N6O3S/c27-26(28,29)16-39(36,37)35-22-9-10-23(19-7-2-1-6-18(19)22)38-24-20(8-4-13-31-24)21-11-14-32-25(34-21)33-17-5-3-12-30-15-17/h1-2,4,6-11,13-14,17,30,35H,3,5,12,15-16H2,(H,32,33,34)/t17-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide?
2,2,2-trifluoro-N-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide has a molecular weight of 558.59 g/mol, XLogP of 4.95, 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-[4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide is sourced from PubChem (CID 155925860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).