2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine

C18H25F2N7 — CID 89160492

IUPAC2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine
SMILESC=C/C(F)=C\C=C(/N)[C@H](CC)/N=C(\N)N/C(Nc1cc(C)[nH]n1)=C(/F)C=C
InChIInChI=1S/C18H25F2N7/c1-5-12(19)8-9-14(21)15(7-3)23-18(22)25-17(13(20)6-2)24-16-10-11(4)26-27-16/h5-6,8-10,15H,1-2,7,21H2,3-4H3,(H3,22,23,25)(H2,24,26,27)/b12-8+,14-9-,17-13+/t15-/m0/s1
InChIKeyYQJAUYDGUKOCOJ-SYZLOPGNSA-N
MW377.44 g/mol
LogP3.02
Rot. Bonds9

About 2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine

2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine (PubChem CID 89160492) has the molecular formula C18H25F2N7 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine.

Molecular Properties

Compound Name2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine
PubChem CID89160492
Molecular FormulaC18H25F2N7
Molecular Weight377.44 g/mol
Exact Mass377.21
IUPAC Name2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine
SMILESC=C/C(F)=C\C=C(/N)[C@H](CC)/N=C(\N)N/C(Nc1cc(C)[nH]n1)=C(/F)C=C
InChIInChI=1S/C18H25F2N7/c1-5-12(19)8-9-14(21)15(7-3)23-18(22)25-17(13(20)6-2)24-16-10-11(4)26-27-16/h5-6,8-10,15H,1-2,7,21H2,3-4H3,(H3,22,23,25)(H2,24,26,27)/b12-8+,14-9-,17-13+/t15-/m0/s1
InChIKeyYQJAUYDGUKOCOJ-SYZLOPGNSA-N
XLogP3.02
TPSA117.14 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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 2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine?
The IUPAC name of 2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine (CID 89160492) is 2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine.
What is the SMILES notation for 2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine?
The canonical SMILES for 2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine is C=C/C(F)=C\C=C(/N)[C@H](CC)/N=C(\N)N/C(Nc1cc(C)[nH]n1)=C(/F)C=C.
What is the InChIKey of 2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine?
The InChIKey is YQJAUYDGUKOCOJ-SYZLOPGNSA-N. The full InChI is InChI=1S/C18H25F2N7/c1-5-12(19)8-9-14(21)15(7-3)23-18(22)25-17(13(20)6-2)24-16-10-11(4)26-27-16/h5-6,8-10,15H,1-2,7,21H2,3-4H3,(H3,22,23,25)(H2,24,26,27)/b12-8+,14-9-,17-13+/t15-/m0/s1.
What are the key properties of 2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine?
2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine has a molecular weight of 377.44 g/mol, XLogP of 3.02, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4Z,6E)-4-amino-7-fluoronona-4,6,8-trien-3-yl]-1-[(1E)-2-fluoro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine is sourced from PubChem (CID 89160492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).