1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C21H29F4N7O2 — CID 89214555

IUPAC1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=C(N)/C(F)=C\N=C(/N)n1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)c(C(F)(F)F)n1
InChIInChI=1S/C21H29F4N7O2/c1-14(26)16(22)11-28-19(27)32-12-15(17(30-32)21(23,24)25)18(33)29-13-20(5-3-2-4-6-20)31-7-9-34-10-8-31/h11-12H,1-10,13,26H2,(H2,27,28)(H,29,33)/b16-11+
InChIKeyUIVFVXMKRHJJJC-LFIBNONCSA-N
MW487.50 g/mol
LogP2.11
Rot. Bonds6

About 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 89214555) has the molecular formula C21H29F4N7O2 and a molecular weight of 487.50 g/mol. Its IUPAC name is 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID89214555
Molecular FormulaC21H29F4N7O2
Molecular Weight487.50 g/mol
Exact Mass487.23
IUPAC Name1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC=C(N)/C(F)=C\N=C(/N)n1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)c(C(F)(F)F)n1
InChIInChI=1S/C21H29F4N7O2/c1-14(26)16(22)11-28-19(27)32-12-15(17(30-32)21(23,24)25)18(33)29-13-20(5-3-2-4-6-20)31-7-9-34-10-8-31/h11-12H,1-10,13,26H2,(H2,27,28)(H,29,33)/b16-11+
InChIKeyUIVFVXMKRHJJJC-LFIBNONCSA-N
XLogP2.11
TPSA123.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[5-(difluoromethyl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137049043
1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59579848
N-[(1-morpholin-4-ylcyclohexyl)methyl]-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59580027
1-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008764
5-methyl-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
CID 72852696

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 89214555) is 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is C=C(N)/C(F)=C\N=C(/N)n1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)c(C(F)(F)F)n1.
What is the InChIKey of 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UIVFVXMKRHJJJC-LFIBNONCSA-N. The full InChI is InChI=1S/C21H29F4N7O2/c1-14(26)16(22)11-28-19(27)32-12-15(17(30-32)21(23,24)25)18(33)29-13-20(5-3-2-4-6-20)31-7-9-34-10-8-31/h11-12H,1-10,13,26H2,(H2,27,28)(H,29,33)/b16-11+.
What are the key properties of 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 89214555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).