[(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

C20H22F5N5O4S — CID 171087297

IUPAC[(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
SMILESC[C@@H](CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cnc(Nc3c(F)cc(S(N)(=O)=O)cc3F)nc2)C1
InChIInChI=1S/C20H22F5N5O4S/c1-10(7-20(23,24)25)29-19(31)34-13-3-2-11(4-13)12-8-27-18(28-9-12)30-17-15(21)5-14(6-16(17)22)35(26,32)33/h5-6,8-11,13H,2-4,7H2,1H3,(H,29,31)(H2,26,32,33)(H,27,28,30)/t10-,11-,13+/m0/s1
InChIKeySXWOLOACLWIJKD-GMXVVIOVSA-N
MW523.48 g/mol
LogP3.85
Rot. Bonds7

About [(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

[(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (PubChem CID 171087297) has the molecular formula C20H22F5N5O4S and a molecular weight of 523.48 g/mol. Its IUPAC name is [(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
PubChem CID171087297
Molecular FormulaC20H22F5N5O4S
Molecular Weight523.48 g/mol
Exact Mass523.13
IUPAC Name[(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
SMILESC[C@@H](CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cnc(Nc3c(F)cc(S(N)(=O)=O)cc3F)nc2)C1
InChIInChI=1S/C20H22F5N5O4S/c1-10(7-20(23,24)25)29-19(31)34-13-3-2-11(4-13)12-8-27-18(28-9-12)30-17-15(21)5-14(6-16(17)22)35(26,32)33/h5-6,8-11,13H,2-4,7H2,1H3,(H,29,31)(H2,26,32,33)(H,27,28,30)/t10-,11-,13+/m0/s1
InChIKeySXWOLOACLWIJKD-GMXVVIOVSA-N
XLogP3.85
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (CID 171087297) is [(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is C[C@@H](CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cnc(Nc3c(F)cc(S(N)(=O)=O)cc3F)nc2)C1.
What is the InChIKey of [(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
The InChIKey is SXWOLOACLWIJKD-GMXVVIOVSA-N. The full InChI is InChI=1S/C20H22F5N5O4S/c1-10(7-20(23,24)25)29-19(31)34-13-3-2-11(4-13)12-8-27-18(28-9-12)30-17-15(21)5-14(6-16(17)22)35(26,32)33/h5-6,8-11,13H,2-4,7H2,1H3,(H,29,31)(H2,26,32,33)(H,27,28,30)/t10-,11-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
[(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate has a molecular weight of 523.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is sourced from PubChem (CID 171087297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).