[(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C20H28FN5O5S — CID 177076291

IUPAC[(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3ccc(S(=O)(=O)NCCO)cc3F)n[nH]2)C1
InChIInChI=1S/C20H28FN5O5S/c1-12(2)23-20(28)31-14-4-3-13(9-14)18-11-19(26-25-18)24-17-6-5-15(10-16(17)21)32(29,30)22-7-8-27/h5-6,10-14,22,27H,3-4,7-9H2,1-2H3,(H,23,28)(H2,24,25,26)/t13-,14+/m1/s1
InChIKeyUJOUBAHJQDKNHD-KGLIPLIRSA-N
MW469.54 g/mol
LogP2.33
Rot. Bonds9

About [(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 177076291) has the molecular formula C20H28FN5O5S and a molecular weight of 469.54 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID177076291
Molecular FormulaC20H28FN5O5S
Molecular Weight469.54 g/mol
Exact Mass469.18
IUPAC Name[(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3ccc(S(=O)(=O)NCCO)cc3F)n[nH]2)C1
InChIInChI=1S/C20H28FN5O5S/c1-12(2)23-20(28)31-14-4-3-13(9-14)18-11-19(26-25-18)24-17-6-5-15(10-16(17)21)32(29,30)22-7-8-27/h5-6,10-14,22,27H,3-4,7-9H2,1-2H3,(H,23,28)(H2,24,25,26)/t13-,14+/m1/s1
InChIKeyUJOUBAHJQDKNHD-KGLIPLIRSA-N
XLogP2.33
TPSA145.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[3-(2-fluoro-4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076305
[(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714713
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944
[(1R,3S)-3-[3-[(6-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623855
[3-[3-[[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176875005
[(1R,3S)-3-[3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623417
[(1R,3S)-3-[3-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623798
[(1R,3S)-3-[3-[4-[(methylsulfonimidoyl)methyl]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076338
[3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874997
[(1R,3S)-3-[3-([1,3]thiazolo[5,4-c]pyridin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 171719079
[(3S)-3-[3-[(1-methyl-2-oxo-3H-indol-7-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623678
propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 168878404

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 177076291) is [(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3ccc(S(=O)(=O)NCCO)cc3F)n[nH]2)C1.
What is the InChIKey of [(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is UJOUBAHJQDKNHD-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H28FN5O5S/c1-12(2)23-20(28)31-14-4-3-13(9-14)18-11-19(26-25-18)24-17-6-5-15(10-16(17)21)32(29,30)22-7-8-27/h5-6,10-14,22,27H,3-4,7-9H2,1-2H3,(H,23,28)(H2,24,25,26)/t13-,14+/m1/s1.
What are the key properties of [(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 469.54 g/mol, XLogP of 2.33, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 177076291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).