1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

About 1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 167358730) has the molecular formula C27H23ClF4N6O3S and a molecular weight of 623.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

Compound Name	1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
PubChem CID	167358730
Molecular Formula	C27H23ClF4N6O3S
Molecular Weight	623.03 g/mol
Exact Mass	622.12
IUPAC Name	1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
SMILES	O=S(=O)(Cc1ccc(Cl)cc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
InChI	InChI=1S/C27H23ClF4N6O3S/c28-16-5-3-15(4-6-16)14-42(39,40)38-25-20(30)11-22(23(31)24(25)32)41-26-19(2-1-8-34-26)21-7-9-35-27(37-21)36-18-10-17(29)12-33-13-18/h1-9,11,17-18,33,38H,10,12-14H2,(H,35,36,37)/t17-,18-/m0/s1
InChIKey	NSEBEIALHLXITL-ROUUACIJSA-N
XLogP	5.46
TPSA	118.13 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.03
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 167358730) is 1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is O=S(=O)(Cc1ccc(Cl)cc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F.

What is the InChIKey of 1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The InChIKey is NSEBEIALHLXITL-ROUUACIJSA-N. The full InChI is InChI=1S/C27H23ClF4N6O3S/c28-16-5-3-15(4-6-16)14-42(39,40)38-25-20(30)11-22(23(31)24(25)32)41-26-19(2-1-8-34-26)21-7-9-35-27(37-21)36-18-10-17(29)12-33-13-18/h1-9,11,17-18,33,38H,10,12-14H2,(H,35,36,37)/t17-,18-/m0/s1.

What are the key properties of 1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 623.03 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 167358730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).