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

C27H26ClF3N6O3S — CID 156701906

IUPAC1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
InChIInChI=1S/C27H25F3N6O3S.ClH/c28-20-14-22(23(29)24(30)25(20)36-40(37,38)16-17-6-2-1-3-7-17)39-26-19(9-5-12-32-26)21-10-13-33-27(35-21)34-18-8-4-11-31-15-18;/h1-3,5-7,9-10,12-14,18,31,36H,4,8,11,15-16H2,(H,33,34,35);1H/t18-;/m0./s1
InChIKeyQTPYRDQPZXFJCZ-FERBBOLQSA-N
MW607.06 g/mol
LogP5.28
Rot. Bonds9

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

1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride (PubChem CID 156701906) has the molecular formula C27H26ClF3N6O3S and a molecular weight of 607.06 g/mol. Its IUPAC name is 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound Name1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
PubChem CID156701906
Molecular FormulaC27H26ClF3N6O3S
Molecular Weight607.06 g/mol
Exact Mass606.14
IUPAC Name1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
InChIInChI=1S/C27H25F3N6O3S.ClH/c28-20-14-22(23(29)24(30)25(20)36-40(37,38)16-17-6-2-1-3-7-17)39-26-19(9-5-12-32-26)21-10-13-33-27(35-21)34-18-8-4-11-31-15-18;/h1-3,5-7,9-10,12-14,18,31,36H,4,8,11,15-16H2,(H,33,34,35);1H/t18-;/m0./s1
InChIKeyQTPYRDQPZXFJCZ-FERBBOLQSA-N
XLogP5.28
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.06
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride 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-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride (CID 156701906) is 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride is Cl.O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F.
What is the InChIKey of 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is QTPYRDQPZXFJCZ-FERBBOLQSA-N. The full InChI is InChI=1S/C27H25F3N6O3S.ClH/c28-20-14-22(23(29)24(30)25(20)36-40(37,38)16-17-6-2-1-3-7-17)39-26-19(9-5-12-32-26)21-10-13-33-27(35-21)34-18-8-4-11-31-15-18;/h1-3,5-7,9-10,12-14,18,31,36H,4,8,11,15-16H2,(H,33,34,35);1H/t18-;/m0./s1.
What are the key properties of 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride?
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 607.06 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 156701906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).