[(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C20H25FN4O2S — CID 176714713

IUPAC[(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3cc4c(cc3F)CSC4)n[nH]2)C1
InChIInChI=1S/C20H25FN4O2S/c1-11(2)22-20(26)27-15-4-3-12(5-15)17-8-19(25-24-17)23-18-7-14-10-28-9-13(14)6-16(18)21/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,22,26)(H2,23,24,25)/t12-,15+/m1/s1
InChIKeyQHOJMPKWFLLPRX-DOMZBBRYSA-N
MW404.51 g/mol
LogP4.81
Rot. Bonds5

About [(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 176714713) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is [(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID176714713
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC Name[(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3cc4c(cc3F)CSC4)n[nH]2)C1
InChIInChI=1S/C20H25FN4O2S/c1-11(2)22-20(26)27-15-4-3-12(5-15)17-8-19(25-24-17)23-18-7-14-10-28-9-13(14)6-16(18)21/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,22,26)(H2,23,24,25)/t12-,15+/m1/s1
InChIKeyQHOJMPKWFLLPRX-DOMZBBRYSA-N
XLogP4.81
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-(2-fluoro-4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076305
[(1S,3R)-3-[3-[2-fluoro-4-(2-hydroxyethylsulfamoyl)anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076291
[(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-[(2-oxo-1,3-dihydroindol-7-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623677
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714690
[(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
[(3S)-3-[3-[(1-methyl-2-oxo-3H-indol-7-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623678
[(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623280
[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874992
[(1R,3S)-3-[3-[(2-oxo-3,4-dihydro-1H-1,7-naphthyridin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623847

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(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) is [(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3cc4c(cc3F)CSC4)n[nH]2)C1.
What is the InChIKey of [(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is QHOJMPKWFLLPRX-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-11(2)22-20(26)27-15-4-3-12(5-15)17-8-19(25-24-17)23-18-7-14-10-28-9-13(14)6-16(18)21/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,22,26)(H2,23,24,25)/t12-,15+/m1/s1.
What are the key properties of [(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 404.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 176714713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).