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

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

1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 175109388) has the molecular formula C28H26F4N6O3S and a molecular weight of 602.61 g/mol. Its IUPAC name is 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

Compound Name	1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
PubChem CID	175109388
Molecular Formula	C28H26F4N6O3S
Molecular Weight	602.61 g/mol
Exact Mass	602.17
IUPAC Name	1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
SMILES	O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](CF)C3)n2)c(F)c1F
InChI	InChI=1S/C28H26F4N6O3S/c29-13-18-11-19(15-33-14-18)36-28-35-10-8-22(37-28)20-7-4-9-34-27(20)41-23-12-21(30)26(25(32)24(23)31)38-42(39,40)16-17-5-2-1-3-6-17/h1-10,12,18-19,33,38H,11,13-16H2,(H,35,36,37)/t18-,19+/m1/s1
InChIKey	RLYAIHDUTSGWSP-MOPGFXCFSA-N
XLogP	5.05
TPSA	118.13 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	5.05
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-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The IUPAC name of 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 175109388) is 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

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

The canonical SMILES for 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](CF)C3)n2)c(F)c1F.

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

The InChIKey is RLYAIHDUTSGWSP-MOPGFXCFSA-N. The full InChI is InChI=1S/C28H26F4N6O3S/c29-13-18-11-19(15-33-14-18)36-28-35-10-8-22(37-28)20-7-4-9-34-27(20)41-23-12-21(30)26(25(32)24(23)31)38-42(39,40)16-17-5-2-1-3-6-17/h1-10,12,18-19,33,38H,11,13-16H2,(H,35,36,37)/t18-,19+/m1/s1.

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

1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 602.61 g/mol, XLogP of 5.05, 10 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,5S)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 175109388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).