3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide

C23H24FN5O3S — CID 176902430

IUPAC3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC=C(C)c1ccncc1O[C@H]1CC[C@@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1
InChIInChI=1S/C23H24FN5O3S/c1-14(2)19-7-8-26-13-22(19)32-17-4-3-15(9-17)16-11-27-23(28-12-16)29-21-6-5-18(10-20(21)24)33(25,30)31/h5-8,10-13,15,17H,1,3-4,9H2,2H3,(H2,25,30,31)(H,27,28,29)/t15-,17+/m1/s1
InChIKeyPVKYAIOAHAQQKF-WBVHZDCISA-N
MW469.54 g/mol
LogP4.15
Rot. Bonds7

About 3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide

3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 176902430) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID176902430
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC=C(C)c1ccncc1O[C@H]1CC[C@@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1
InChIInChI=1S/C23H24FN5O3S/c1-14(2)19-7-8-26-13-22(19)32-17-4-3-15(9-17)16-11-27-23(28-12-16)29-21-6-5-18(10-20(21)24)33(25,30)31/h5-8,10-13,15,17H,1,3-4,9H2,2H3,(H2,25,30,31)(H,27,28,29)/t15-,17+/m1/s1
InChIKeyPVKYAIOAHAQQKF-WBVHZDCISA-N
XLogP4.15
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 176902430) is 3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide is C=C(C)c1ccncc1O[C@H]1CC[C@@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1.
What is the InChIKey of 3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is PVKYAIOAHAQQKF-WBVHZDCISA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-14(2)19-7-8-26-13-22(19)32-17-4-3-15(9-17)16-11-27-23(28-12-16)29-21-6-5-18(10-20(21)24)33(25,30)31/h5-8,10-13,15,17H,1,3-4,9H2,2H3,(H2,25,30,31)(H,27,28,29)/t15-,17+/m1/s1.
What are the key properties of 3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 469.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-[(1R,3S)-3-[(4-prop-1-en-2-yl-3-pyridinyl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 176902430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).