4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one

C18H21ClF2N6O — CID 142546851

IUPAC4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESCC(c1ccccc1C(F)F)N(N)C1=C(N)CN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C18H21ClF2N6O/c1-10(11-4-2-3-5-12(11)17(20)21)27(23)14-6-7-26(9-13(14)22)15-8-24-25-18(28)16(15)19/h2-5,8,10,17H,6-7,9,22-23H2,1H3,(H,25,28)
InChIKeyHPFQXYAPYIBOMV-UHFFFAOYSA-N
MW410.86 g/mol
LogP2.68
Rot. Bonds5

About 4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one

4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one (PubChem CID 142546851) has the molecular formula C18H21ClF2N6O and a molecular weight of 410.86 g/mol. Its IUPAC name is 4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
PubChem CID142546851
Molecular FormulaC18H21ClF2N6O
Molecular Weight410.86 g/mol
Exact Mass410.14
IUPAC Name4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESCC(c1ccccc1C(F)F)N(N)C1=C(N)CN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C18H21ClF2N6O/c1-10(11-4-2-3-5-12(11)17(20)21)27(23)14-6-7-26(9-13(14)22)15-8-24-25-18(28)16(15)19/h2-5,8,10,17H,6-7,9,22-23H2,1H3,(H,25,28)
InChIKeyHPFQXYAPYIBOMV-UHFFFAOYSA-N
XLogP2.68
TPSA104.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one (CID 142546851) is 4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one is CC(c1ccccc1C(F)F)N(N)C1=C(N)CN(c2cn[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
The InChIKey is HPFQXYAPYIBOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N6O/c1-10(11-4-2-3-5-12(11)17(20)21)27(23)14-6-7-26(9-13(14)22)15-8-24-25-18(28)16(15)19/h2-5,8,10,17H,6-7,9,22-23H2,1H3,(H,25,28).
What are the key properties of 4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one has a molecular weight of 410.86 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 142546851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).