propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate

C19H25FN4O4S — CID 168878404

IUPACpropan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
SMILES[2H]CS(=O)(=O)c1ccc(Nc2cc(C3CCC(NC(=O)OC(C)C)C3)[nH]n2)c(F)c1
InChIInChI=1S/C19H25FN4O4S/c1-11(2)28-19(25)21-13-5-4-12(8-13)17-10-18(24-23-17)22-16-7-6-14(9-15(16)20)29(3,26)27/h6-7,9-13H,4-5,8H2,1-3H3,(H,21,25)(H2,22,23,24)/i3D
InChIKeyUAUOBQQKZMAZHV-WFVSFCRTSA-N
MW425.50 g/mol
LogP3.47
Rot. Bonds7

About propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate

propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate (PubChem CID 168878404) has the molecular formula C19H25FN4O4S and a molecular weight of 425.50 g/mol. Its IUPAC name is propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
PubChem CID168878404
Molecular FormulaC19H25FN4O4S
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC Namepropan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
SMILES[2H]CS(=O)(=O)c1ccc(Nc2cc(C3CCC(NC(=O)OC(C)C)C3)[nH]n2)c(F)c1
InChIInChI=1S/C19H25FN4O4S/c1-11(2)28-19(25)21-13-5-4-12(8-13)17-10-18(24-23-17)22-16-7-6-14(9-15(16)20)29(3,26)27/h6-7,9-13H,4-5,8H2,1-3H3,(H,21,25)(H2,22,23,24)/i3D
InChIKeyUAUOBQQKZMAZHV-WFVSFCRTSA-N
XLogP3.47
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(2-fluoro-4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076305
propan-2-yl N-[(1S,3R)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079607
propan-2-yl N-[(1R,3S)-3-[3-[[2-(4-methyl-1,3-oxazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079594
[(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076291
propan-2-yl N-[3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 164518716
propan-2-yl N-[3-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 164879515
propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079578
ethyl N-[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079582
propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 166513590
propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169228286
[(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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate?
The IUPAC name of propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate (CID 168878404) is propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate is [2H]CS(=O)(=O)c1ccc(Nc2cc(C3CCC(NC(=O)OC(C)C)C3)[nH]n2)c(F)c1.
What is the InChIKey of propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate?
The InChIKey is UAUOBQQKZMAZHV-WFVSFCRTSA-N. The full InChI is InChI=1S/C19H25FN4O4S/c1-11(2)28-19(25)21-13-5-4-12(8-13)17-10-18(24-23-17)22-16-7-6-14(9-15(16)20)29(3,26)27/h6-7,9-13H,4-5,8H2,1-3H3,(H,21,25)(H2,22,23,24)/i3D.
What are the key properties of propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate?
propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate has a molecular weight of 425.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate is sourced from PubChem (CID 168878404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).