N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide

C24H24F2N8O3S — CID 146528183

IUPACN-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(F)c2F)cn1
InChIInChI=1S/C24H24F2N8O3S/c1-34-14-16(13-30-34)38(35,36)33-19-6-7-20(22(26)21(19)25)37-23-17(5-3-10-28-23)18-8-11-29-24(32-18)31-15-4-2-9-27-12-15/h3,5-8,10-11,13-15,27,33H,2,4,9,12H2,1H3,(H,29,31,32)/t15-/m0/s1
InChIKeySNNZBQJNBCSKHX-HNNXBMFYSA-N
MW542.57 g/mol
LogP3.31
Rot. Bonds8

About N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide

N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 146528183) has the molecular formula C24H24F2N8O3S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide
PubChem CID146528183
Molecular FormulaC24H24F2N8O3S
Molecular Weight542.57 g/mol
Exact Mass542.17
IUPAC NameN-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(F)c2F)cn1
InChIInChI=1S/C24H24F2N8O3S/c1-34-14-16(13-30-34)38(35,36)33-19-6-7-20(22(26)21(19)25)37-23-17(5-3-10-28-23)18-8-11-29-24(32-18)31-15-4-2-9-27-12-15/h3,5-8,10-11,13-15,27,33H,2,4,9,12H2,1H3,(H,29,31,32)/t15-/m0/s1
InChIKeySNNZBQJNBCSKHX-HNNXBMFYSA-N
XLogP3.31
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide (CID 146528183) is N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2ccc(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(F)c2F)cn1.
What is the InChIKey of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is SNNZBQJNBCSKHX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24F2N8O3S/c1-34-14-16(13-30-34)38(35,36)33-19-6-7-20(22(26)21(19)25)37-23-17(5-3-10-28-23)18-8-11-29-24(32-18)31-15-4-2-9-27-12-15/h3,5-8,10-11,13-15,27,33H,2,4,9,12H2,1H3,(H,29,31,32)/t15-/m0/s1.
What are the key properties of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide?
N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 542.57 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 146528183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).