[(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C21H26F2N4O2 — CID 170623280

IUPAC[(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cccc4c3CCC4(F)F)n[nH]2)C1
InChIInChI=1S/C21H26F2N4O2/c1-12(2)24-20(28)29-14-7-6-13(10-14)18-11-19(27-26-18)25-17-5-3-4-16-15(17)8-9-21(16,22)23/h3-5,11-14H,6-10H2,1-2H3,(H,24,28)(H2,25,26,27)/t13-,14+/m0/s1
InChIKeyFKHINCMQLOSOBT-UONOGXRCSA-N
MW404.46 g/mol
LogP4.96
Rot. Bonds5

About [(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170623280) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID170623280
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name[(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cccc4c3CCC4(F)F)n[nH]2)C1
InChIInChI=1S/C21H26F2N4O2/c1-12(2)24-20(28)29-14-7-6-13(10-14)18-11-19(27-26-18)25-17-5-3-4-16-15(17)8-9-21(16,22)23/h3-5,11-14H,6-10H2,1-2H3,(H,24,28)(H2,25,26,27)/t13-,14+/m0/s1
InChIKeyFKHINCMQLOSOBT-UONOGXRCSA-N
XLogP4.96
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-[(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623456
[(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
[(3S)-3-[3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623677
[(3S)-3-[3-[(1-methyl-2-oxo-3H-indol-7-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623678
[(3S)-3-[3-[(2-methyl-3-oxo-1,4-dihydroisoquinolin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1R,3S)-3-[3-[(2-oxo-1,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623426
[(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
[4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate
CID 170623467
[(1R,3S)-3-[3-[(3-methyl-1,1-dioxo-2,3-dihydro-4,1λ6,2-benzoxathiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623551
[(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-(2-fluoro-4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076305
[(1R,3S)-3-[3-[(2,2-dioxo-1,3-dihydrothieno[3,4-c]pyridin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623720

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170623280) is [(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3cccc4c3CCC4(F)F)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is FKHINCMQLOSOBT-UONOGXRCSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-12(2)24-20(28)29-14-7-6-13(10-14)18-11-19(27-26-18)25-17-5-3-4-16-15(17)8-9-21(16,22)23/h3-5,11-14H,6-10H2,1-2H3,(H,24,28)(H2,25,26,27)/t13-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 404.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170623280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).