N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide

C27H27Cl2FN6O3 — CID 56960225

IUPACN-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN4CCCC4C3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H27Cl2FN6O3/c1-15(23-19(28)8-9-20(30)24(23)29)39-22-13-21(33-34-25(22)31)26(37)32-17-6-4-16(5-7-17)27(38)36-12-11-35-10-2-3-18(35)14-36/h4-9,13,15,18H,2-3,10-12,14H2,1H3,(H2,31,34)(H,32,37)/t15-,18?/m1/s1
InChIKeyUVWOOYAWHQBILO-NNJIEVJOSA-N
MW573.46 g/mol
LogP4.82
Rot. Bonds6

About N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide

N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide (PubChem CID 56960225) has the molecular formula C27H27Cl2FN6O3 and a molecular weight of 573.46 g/mol. Its IUPAC name is N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide
PubChem CID56960225
Molecular FormulaC27H27Cl2FN6O3
Molecular Weight573.46 g/mol
Exact Mass572.15
IUPAC NameN-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN4CCCC4C3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H27Cl2FN6O3/c1-15(23-19(28)8-9-20(30)24(23)29)39-22-13-21(33-34-25(22)31)26(37)32-17-6-4-16(5-7-17)27(38)36-12-11-35-10-2-3-18(35)14-36/h4-9,13,15,18H,2-3,10-12,14H2,1H3,(H2,31,34)(H,32,37)/t15-,18?/m1/s1
InChIKeyUVWOOYAWHQBILO-NNJIEVJOSA-N
XLogP4.82
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.46
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide (CID 56960225) is N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide is C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN4CCCC4C3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide?
The InChIKey is UVWOOYAWHQBILO-NNJIEVJOSA-N. The full InChI is InChI=1S/C27H27Cl2FN6O3/c1-15(23-19(28)8-9-20(30)24(23)29)39-22-13-21(33-34-25(22)31)26(37)32-17-6-4-16(5-7-17)27(38)36-12-11-35-10-2-3-18(35)14-36/h4-9,13,15,18H,2-3,10-12,14H2,1H3,(H2,31,34)(H,32,37)/t15-,18?/m1/s1.
What are the key properties of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide?
N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide has a molecular weight of 573.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide is sourced from PubChem (CID 56960225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).