2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine

C19H25ClFN7 — CID 89160299

IUPAC2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine
SMILESC=C/C(F)=C\C=C(/N)[C@@H](/N=C(\N)N/C(Nc1cc(C)[nH]n1)=C(/Cl)C=C)C1CC1
InChIInChI=1S/C19H25ClFN7/c1-4-13(21)8-9-15(22)17(12-6-7-12)25-19(23)26-18(14(20)5-2)24-16-10-11(3)27-28-16/h4-5,8-10,12,17H,1-2,6-7,22H2,3H3,(H3,23,25,26)(H2,24,27,28)/b13-8+,15-9-,18-14+/t17-/m0/s1
InChIKeySETJJINZAFWKHT-SFCAXAMWSA-N
MW405.91 g/mol
LogP3.29
Rot. Bonds9

About 2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine

2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine (PubChem CID 89160299) has the molecular formula C19H25ClFN7 and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine.

Molecular Properties

Compound Name2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine
PubChem CID89160299
Molecular FormulaC19H25ClFN7
Molecular Weight405.91 g/mol
Exact Mass405.18
IUPAC Name2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine
SMILESC=C/C(F)=C\C=C(/N)[C@@H](/N=C(\N)N/C(Nc1cc(C)[nH]n1)=C(/Cl)C=C)C1CC1
InChIInChI=1S/C19H25ClFN7/c1-4-13(21)8-9-15(22)17(12-6-7-12)25-19(23)26-18(14(20)5-2)24-16-10-11(3)27-28-16/h4-5,8-10,12,17H,1-2,6-7,22H2,3H3,(H3,23,25,26)(H2,24,27,28)/b13-8+,15-9-,18-14+/t17-/m0/s1
InChIKeySETJJINZAFWKHT-SFCAXAMWSA-N
XLogP3.29
TPSA117.14 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.29
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-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine?
The IUPAC name of 2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine (CID 89160299) is 2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine.
What is the SMILES notation for 2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine?
The canonical SMILES for 2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine is C=C/C(F)=C\C=C(/N)[C@@H](/N=C(\N)N/C(Nc1cc(C)[nH]n1)=C(/Cl)C=C)C1CC1.
What is the InChIKey of 2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine?
The InChIKey is SETJJINZAFWKHT-SFCAXAMWSA-N. The full InChI is InChI=1S/C19H25ClFN7/c1-4-13(21)8-9-15(22)17(12-6-7-12)25-19(23)26-18(14(20)5-2)24-16-10-11(3)27-28-16/h4-5,8-10,12,17H,1-2,6-7,22H2,3H3,(H3,23,25,26)(H2,24,27,28)/b13-8+,15-9-,18-14+/t17-/m0/s1.
What are the key properties of 2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine?
2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine has a molecular weight of 405.91 g/mol, XLogP of 3.29, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2Z,4E)-2-amino-1-cyclopropyl-5-fluorohepta-2,4,6-trienyl]-1-[(1E)-2-chloro-1-[(5-methyl-1H-pyrazol-3-yl)amino]buta-1,3-dienyl]guanidine is sourced from PubChem (CID 89160299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).