1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

C25H25F3N8O3S — CID 167358815

IUPAC1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
SMILESCn1ccc(CS(=O)(=O)Nc2c(F)cc(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(F)c2F)n1
InChIInChI=1S/C25H25F3N8O3S/c1-36-11-7-16(34-36)14-40(37,38)35-23-18(26)12-20(21(27)22(23)28)39-24-17(5-3-9-30-24)19-6-10-31-25(33-19)32-15-4-2-8-29-13-15/h3,5-7,9-12,15,29,35H,2,4,8,13-14H2,1H3,(H,31,32,33)/t15-/m0/s1
InChIKeyVDWSKIUFJMGWDZ-HNNXBMFYSA-N
MW574.59 g/mol
LogP3.59
Rot. Bonds9

About 1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 167358815) has the molecular formula C25H25F3N8O3S and a molecular weight of 574.59 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
PubChem CID167358815
Molecular FormulaC25H25F3N8O3S
Molecular Weight574.59 g/mol
Exact Mass574.17
IUPAC Name1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
SMILESCn1ccc(CS(=O)(=O)Nc2c(F)cc(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(F)c2F)n1
InChIInChI=1S/C25H25F3N8O3S/c1-36-11-7-16(34-36)14-40(37,38)35-23-18(26)12-20(21(27)22(23)28)39-24-17(5-3-9-30-24)19-6-10-31-25(33-19)32-15-4-2-8-29-13-15/h3,5-7,9-12,15,29,35H,2,4,8,13-14H2,1H3,(H,31,32,33)/t15-/m0/s1
InChIKeyVDWSKIUFJMGWDZ-HNNXBMFYSA-N
XLogP3.59
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide 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 1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 167358815) is 1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is Cn1ccc(CS(=O)(=O)Nc2c(F)cc(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(F)c2F)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?
The InChIKey is VDWSKIUFJMGWDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25F3N8O3S/c1-36-11-7-16(34-36)14-40(37,38)35-23-18(26)12-20(21(27)22(23)28)39-24-17(5-3-9-30-24)19-6-10-31-25(33-19)32-15-4-2-8-29-13-15/h3,5-7,9-12,15,29,35H,2,4,8,13-14H2,1H3,(H,31,32,33)/t15-/m0/s1.
What are the key properties of 1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?
1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 574.59 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 167358815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).