1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide

C21H30F2N8O2 — CID 154989027

IUPAC1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(CC(C)(C)NC(=O)c2ccn(C/C(=C/F)CN)n2)n(C/C(=C/F)CN)n1
InChIInChI=1S/C21H30F2N8O2/c1-21(2,27-20(33)17-4-5-30(28-17)12-14(8-22)10-24)7-16-6-18(19(32)26-3)29-31(16)13-15(9-23)11-25/h4-6,8-9H,7,10-13,24-25H2,1-3H3,(H,26,32)(H,27,33)/b14-8+,15-9+
InChIKeyVHHHDVIWZBZECT-VOMDNODZSA-N
MW464.52 g/mol
LogP0.81
Rot. Bonds11

About 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide

1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide (PubChem CID 154989027) has the molecular formula C21H30F2N8O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide
PubChem CID154989027
Molecular FormulaC21H30F2N8O2
Molecular Weight464.52 g/mol
Exact Mass464.25
IUPAC Name1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(CC(C)(C)NC(=O)c2ccn(C/C(=C/F)CN)n2)n(C/C(=C/F)CN)n1
InChIInChI=1S/C21H30F2N8O2/c1-21(2,27-20(33)17-4-5-30(28-17)12-14(8-22)10-24)7-16-6-18(19(32)26-3)29-31(16)13-15(9-23)11-25/h4-6,8-9H,7,10-13,24-25H2,1-3H3,(H,26,32)(H,27,33)/b14-8+,15-9+
InChIKeyVHHHDVIWZBZECT-VOMDNODZSA-N
XLogP0.81
TPSA145.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide (CID 154989027) is 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1cc(CC(C)(C)NC(=O)c2ccn(C/C(=C/F)CN)n2)n(C/C(=C/F)CN)n1.
What is the InChIKey of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is VHHHDVIWZBZECT-VOMDNODZSA-N. The full InChI is InChI=1S/C21H30F2N8O2/c1-21(2,27-20(33)17-4-5-30(28-17)12-14(8-22)10-24)7-16-6-18(19(32)26-3)29-31(16)13-15(9-23)11-25/h4-6,8-9H,7,10-13,24-25H2,1-3H3,(H,26,32)(H,27,33)/b14-8+,15-9+.
What are the key properties of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide?
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-[2-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrazole-3-carbonyl]amino]-2-methylpropyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154989027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).