tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate

C16H23F3N4O3 — CID 164522774

IUPACtert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate
SMILESCn1cc(C(F)(F)C(=O)N(F)C2CCC(NC(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C16H23F3N4O3/c1-15(2,3)26-14(25)21-11-5-6-12(7-11)23(19)13(24)16(17,18)10-8-20-22(4)9-10/h8-9,11-12H,5-7H2,1-4H3,(H,21,25)
InChIKeyNWLLMSQBQNPPDM-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate

tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate (PubChem CID 164522774) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate
PubChem CID164522774
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Nametert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate
SMILESCn1cc(C(F)(F)C(=O)N(F)C2CCC(NC(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C16H23F3N4O3/c1-15(2,3)26-14(25)21-11-5-6-12(7-11)23(19)13(24)16(17,18)10-8-20-22(4)9-10/h8-9,11-12H,5-7H2,1-4H3,(H,21,25)
InChIKeyNWLLMSQBQNPPDM-UHFFFAOYSA-N
XLogP2.67
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[(1R)-1-(1-methylpyrazol-4-yl)-2-oxo-2-[[2-oxo-2-(propylamino)ethyl]-propylamino]ethyl]carbamate
CID 99787124
tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate
CID 163213122
Tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate
CID 163213124
tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate
CID 164522773
tert-butyl N-[(Z)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate
CID 178058734
tert-butyl N-[3-[1-(1-ethylpyrazol-4-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 104955560
tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate
CID 104955576
2-amino-2-(1-methylpyrazol-4-yl)-N-(5,5,5-trifluoropentyl)acetamide
CID 115519414
N-(3-amino-2,2-difluoropropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 120411180
N-[1-[2-(1-methylpyrazol-4-yl)acetyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 128989498
N-[(3R,6S)-1-[2-(1-methylpyrazol-4-yl)acetyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129345603
N-[(3S,6R)-1-[2-(1-methylpyrazol-4-yl)acetyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129345604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate (CID 164522774) is tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate is Cn1cc(C(F)(F)C(=O)N(F)C2CCC(NC(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate?
The InChIKey is NWLLMSQBQNPPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O3/c1-15(2,3)26-14(25)21-11-5-6-12(7-11)23(19)13(24)16(17,18)10-8-20-22(4)9-10/h8-9,11-12H,5-7H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate?
tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate has a molecular weight of 376.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate is sourced from PubChem (CID 164522774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).