N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide

C23H24ClF2N7O — CID 90327316

IUPACN-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide
SMILESC[C@@H](N1CCn2nc(-c3cccc(Cl)c3)nc2C1)[C@](O)(C/N=C/N=C/N)c1ccc(F)cc1F
InChIInChI=1S/C23H24ClF2N7O/c1-15(23(34,12-28-14-29-13-27)19-6-5-18(25)10-20(19)26)32-7-8-33-21(11-32)30-22(31-33)16-3-2-4-17(24)9-16/h2-6,9-10,13-15,34H,7-8,11-12H2,1H3,(H2,27,28,29)/t15-,23-/m1/s1
InChIKeyWNQYGUFIXLKKLQ-IQMFZBJNSA-N
MW487.94 g/mol
LogP2.98
Rot. Bonds7

About N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide

N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide (PubChem CID 90327316) has the molecular formula C23H24ClF2N7O and a molecular weight of 487.94 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide
PubChem CID90327316
Molecular FormulaC23H24ClF2N7O
Molecular Weight487.94 g/mol
Exact Mass487.17
IUPAC NameN-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide
SMILESC[C@@H](N1CCn2nc(-c3cccc(Cl)c3)nc2C1)[C@](O)(C/N=C/N=C/N)c1ccc(F)cc1F
InChIInChI=1S/C23H24ClF2N7O/c1-15(23(34,12-28-14-29-13-27)19-6-5-18(25)10-20(19)26)32-7-8-33-21(11-32)30-22(31-33)16-3-2-4-17(24)9-16/h2-6,9-10,13-15,34H,7-8,11-12H2,1H3,(H2,27,28,29)/t15-,23-/m1/s1
InChIKeyWNQYGUFIXLKKLQ-IQMFZBJNSA-N
XLogP2.98
TPSA104.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide?
The IUPAC name of N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide (CID 90327316) is N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide?
The canonical SMILES for N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide is C[C@@H](N1CCn2nc(-c3cccc(Cl)c3)nc2C1)[C@](O)(C/N=C/N=C/N)c1ccc(F)cc1F.
What is the InChIKey of N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide?
The InChIKey is WNQYGUFIXLKKLQ-IQMFZBJNSA-N. The full InChI is InChI=1S/C23H24ClF2N7O/c1-15(23(34,12-28-14-29-13-27)19-6-5-18(25)10-20(19)26)32-7-8-33-21(11-32)30-22(31-33)16-3-2-4-17(24)9-16/h2-6,9-10,13-15,34H,7-8,11-12H2,1H3,(H2,27,28,29)/t15-,23-/m1/s1.
What are the key properties of N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide?
N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide has a molecular weight of 487.94 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-[(2R,3R)-3-[2-(3-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]methanimidamide is sourced from PubChem (CID 90327316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).