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

C20H25F2N5O4S — CID 171087464

IUPAC[(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
SMILESCC(CC(F)F)NC(=O)O[C@H]1CC[C@@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2)C1
InChIInChI=1S/C20H25F2N5O4S/c1-12(8-18(21)22)26-20(28)31-16-5-2-13(9-16)14-10-24-19(25-11-14)27-15-3-6-17(7-4-15)32(23,29)30/h3-4,6-7,10-13,16,18H,2,5,8-9H2,1H3,(H,26,28)(H2,23,29,30)(H,24,25,27)/t12?,13-,16+/m1/s1
InChIKeyAGTQSCODSAFMMH-QVNUIZJESA-N
MW469.51 g/mol
LogP3.27
Rot. Bonds8

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

[(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate (PubChem CID 171087464) has the molecular formula C20H25F2N5O4S and a molecular weight of 469.51 g/mol. Its IUPAC name is [(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
PubChem CID171087464
Molecular FormulaC20H25F2N5O4S
Molecular Weight469.51 g/mol
Exact Mass469.16
IUPAC Name[(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
SMILESCC(CC(F)F)NC(=O)O[C@H]1CC[C@@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2)C1
InChIInChI=1S/C20H25F2N5O4S/c1-12(8-18(21)22)26-20(28)31-16-5-2-13(9-16)14-10-24-19(25-11-14)27-15-3-6-17(7-4-15)32(23,29)30/h3-4,6-7,10-13,16,18H,2,5,8-9H2,1H3,(H,26,28)(H2,23,29,30)(H,24,25,27)/t12?,13-,16+/m1/s1
InChIKeyAGTQSCODSAFMMH-QVNUIZJESA-N
XLogP3.27
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 171087188
[(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate
CID 171087254
[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
CID 171087639
[(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087297
[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087395
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944
[(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087181
4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 171087544
[(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087206
[(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate
CID 171087477
[(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087379
[3-[2-(4-propan-2-ylsulfonylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087344

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate?
The IUPAC name of [(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate (CID 171087464) is [(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate.
What is the SMILES notation for [(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate?
The canonical SMILES for [(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate is CC(CC(F)F)NC(=O)O[C@H]1CC[C@@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2)C1.
What is the InChIKey of [(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate?
The InChIKey is AGTQSCODSAFMMH-QVNUIZJESA-N. The full InChI is InChI=1S/C20H25F2N5O4S/c1-12(8-18(21)22)26-20(28)31-16-5-2-13(9-16)14-10-24-19(25-11-14)27-15-3-6-17(7-4-15)32(23,29)30/h3-4,6-7,10-13,16,18H,2,5,8-9H2,1H3,(H,26,28)(H2,23,29,30)(H,24,25,27)/t12?,13-,16+/m1/s1.
What are the key properties of [(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate?
[(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate has a molecular weight of 469.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate is sourced from PubChem (CID 171087464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).