N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide

C25H34F3N7 — CID 162593114

IUPACN-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide
SMILESC=C/C(=N\C)Nc1cc(C2CCC(N(C(=C)/C=C\CC)/C(N)=N/C(=C)/C=C(\C)C(F)(F)F)C2)[nH]n1
InChIInChI=1S/C25H34F3N7/c1-7-9-10-18(5)35(24(29)31-17(4)13-16(3)25(26,27)28)20-12-11-19(14-20)21-15-23(34-33-21)32-22(8-2)30-6/h8-10,13,15,19-20H,2,4-5,7,11-12,14H2,1,3,6H3,(H2,29,31)(H2,30,32,33,34)/b10-9-,16-13+
InChIKeyMUGOQVOBDXJXIC-OVJCAMNVSA-N
MW489.59 g/mol
LogP5.79
Rot. Bonds9

About N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide

N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide (PubChem CID 162593114) has the molecular formula C25H34F3N7 and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide.

Molecular Properties

Compound NameN-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide
PubChem CID162593114
Molecular FormulaC25H34F3N7
Molecular Weight489.59 g/mol
Exact Mass489.28
IUPAC NameN-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide
SMILESC=C/C(=N\C)Nc1cc(C2CCC(N(C(=C)/C=C\CC)/C(N)=N/C(=C)/C=C(\C)C(F)(F)F)C2)[nH]n1
InChIInChI=1S/C25H34F3N7/c1-7-9-10-18(5)35(24(29)31-17(4)13-16(3)25(26,27)28)20-12-11-19(14-20)21-15-23(34-33-21)32-22(8-2)30-6/h8-10,13,15,19-20H,2,4-5,7,11-12,14H2,1,3,6H3,(H2,29,31)(H2,30,32,33,34)/b10-9-,16-13+
InChIKeyMUGOQVOBDXJXIC-OVJCAMNVSA-N
XLogP5.79
TPSA94.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide?
The IUPAC name of N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide (CID 162593114) is N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide.
What is the SMILES notation for N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide?
The canonical SMILES for N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide is C=C/C(=N\C)Nc1cc(C2CCC(N(C(=C)/C=C\CC)/C(N)=N/C(=C)/C=C(\C)C(F)(F)F)C2)[nH]n1.
What is the InChIKey of N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide?
The InChIKey is MUGOQVOBDXJXIC-OVJCAMNVSA-N. The full InChI is InChI=1S/C25H34F3N7/c1-7-9-10-18(5)35(24(29)31-17(4)13-16(3)25(26,27)28)20-12-11-19(14-20)21-15-23(34-33-21)32-22(8-2)30-6/h8-10,13,15,19-20H,2,4-5,7,11-12,14H2,1,3,6H3,(H2,29,31)(H2,30,32,33,34)/b10-9-,16-13+.
What are the key properties of N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide?
N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide has a molecular weight of 489.59 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[[(3Z)-hexa-1,3-dien-2-yl]-[N'-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]carbamimidoyl]amino]cyclopentyl]-1H-pyrazol-3-yl]-N'-methylprop-2-enimidamide is sourced from PubChem (CID 162593114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).