ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate

C21H30FN5O5 — CID 67230754

IUPACethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)NC(CC1(F)CCCC1)C(=O)NC1(C(=O)C(=O)Nc2ccn(C)n2)CCC1
InChIInChI=1S/C21H30FN5O5/c1-3-32-19(31)23-14(13-20(22)8-4-5-9-20)17(29)25-21(10-6-11-21)16(28)18(30)24-15-7-12-27(2)26-15/h7,12,14H,3-6,8-11,13H2,1-2H3,(H,23,31)(H,25,29)(H,24,26,30)
InChIKeyNAPRLIAKWSPWJX-UHFFFAOYSA-N
MW451.50 g/mol
LogP1.75
Rot. Bonds9

About ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate

ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 67230754) has the molecular formula C21H30FN5O5 and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID67230754
Molecular FormulaC21H30FN5O5
Molecular Weight451.50 g/mol
Exact Mass451.22
IUPAC Nameethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)NC(CC1(F)CCCC1)C(=O)NC1(C(=O)C(=O)Nc2ccn(C)n2)CCC1
InChIInChI=1S/C21H30FN5O5/c1-3-32-19(31)23-14(13-20(22)8-4-5-9-20)17(29)25-21(10-6-11-21)16(28)18(30)24-15-7-12-27(2)26-15/h7,12,14H,3-6,8-11,13H2,1-2H3,(H,23,31)(H,25,29)(H,24,26,30)
InChIKeyNAPRLIAKWSPWJX-UHFFFAOYSA-N
XLogP1.75
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethylpentan-3-yl N-[(3S)-1-[(1-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11211199
(1-ethylcyclobutyl)methyl N-[(3S)-1-[[2-(3,3-dimethylbutyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11155113
(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11165672
2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11201021
(1-ethylcyclobutyl)methyl N-[(3S)-1-[[2-(cyclopropylmethyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11235460
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11269005
(1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11269375
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11305090
[1-(1H-Pyrazol-3-ylaminooxalyl)-pentyl]-carbamic acid 1-ethyl-cyclopentylmethyl ester
CID 11314946
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-ethylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11326873
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11362165
(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11362838

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate (CID 67230754) is ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate is CCOC(=O)NC(CC1(F)CCCC1)C(=O)NC1(C(=O)C(=O)Nc2ccn(C)n2)CCC1.
What is the InChIKey of ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NAPRLIAKWSPWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O5/c1-3-32-19(31)23-14(13-20(22)8-4-5-9-20)17(29)25-21(10-6-11-21)16(28)18(30)24-15-7-12-27(2)26-15/h7,12,14H,3-6,8-11,13H2,1-2H3,(H,23,31)(H,25,29)(H,24,26,30).
What are the key properties of ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 451.50 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67230754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).