[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

C23H29FN4O4 — CID 5288259

IUPAC[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
InChIKeyQTPYRNAKLBXKNP-SFHVURJKSA-N
MW444.51 g/mol
LogP3.75
Rot. Bonds11

About [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 5288259) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
PubChem CID5288259
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Name[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
InChIKeyQTPYRNAKLBXKNP-SFHVURJKSA-N
XLogP3.75
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-3,3-dimethyl-1-(4-(4-(trifluoromethyl)phenyl)-1H-pyrazol-1-yl)butan-2-yl(S)-1-(1H-pyrazol-5-ylamino)-1,2-dioxoheptan-3-ylcarbamate
CID 10166544
2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(4-phenyl-1H-pyrazol-5-yl)amino]heptan-3-yl]carbamate
CID 11351230
[1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 71716783
(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11190260
(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11385151
(3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11408098
(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11775397
[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)-2-sulfanylheptan-3-yl]carbamate
CID 448786
[3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate
CID 68524749
[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid
CID 69233792
[3-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid
CID 69233798
3-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-oxo-N-(1H-pyrazol-5-yl)propanamide
CID 69800063

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 5288259) is [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The InChIKey is QTPYRNAKLBXKNP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1.
What are the key properties of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 444.51 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 5288259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).