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

C21H35FN6O3 — CID 178058734

IUPACtert-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
SMILES[H]/N=C/C(=C\N)CC(NC(=O)OC(C)(C)C)C(=O)NC(C)(C)Cn1cc(C(C)(C)F)cn1
InChIInChI=1S/C21H35FN6O3/c1-19(2,3)31-18(30)26-16(8-14(9-23)10-24)17(29)27-20(4,5)13-28-12-15(11-25-28)21(6,7)22/h9-12,16,23H,8,13,24H2,1-7H3,(H,26,30)(H,27,29)/b14-10-,23-9+
InChIKeyJNCDTJMUVAFWBB-SQCGDZRASA-N
MW438.55 g/mol
LogP2.76
Rot. Bonds9

About 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

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 (PubChem CID 178058734) has the molecular formula C21H35FN6O3 and a molecular weight of 438.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178058734
Molecular FormulaC21H35FN6O3
Molecular Weight438.55 g/mol
Exact Mass438.28
IUPAC Nametert-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
SMILES[H]/N=C/C(=C\N)CC(NC(=O)OC(C)(C)C)C(=O)NC(C)(C)Cn1cc(C(C)(C)F)cn1
InChIInChI=1S/C21H35FN6O3/c1-19(2,3)31-18(30)26-16(8-14(9-23)10-24)17(29)27-20(4,5)13-28-12-15(11-25-28)21(6,7)22/h9-12,16,23H,8,13,24H2,1-7H3,(H,26,30)(H,27,29)/b14-10-,23-9+
InChIKeyJNCDTJMUVAFWBB-SQCGDZRASA-N
XLogP2.76
TPSA135.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/C(=C\N)CC(NC(=O)OC(C)(C)C)C(=O)NC(C)(C)Cn1cc(C(C)(C)F)cn1.
What is the InChIKey of 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?
The InChIKey is JNCDTJMUVAFWBB-SQCGDZRASA-N. The full InChI is InChI=1S/C21H35FN6O3/c1-19(2,3)31-18(30)26-16(8-14(9-23)10-24)17(29)27-20(4,5)13-28-12-15(11-25-28)21(6,7)22/h9-12,16,23H,8,13,24H2,1-7H3,(H,26,30)(H,27,29)/b14-10-,23-9+.
What are the key properties of 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?
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 has a molecular weight of 438.55 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178058734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).