N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide

C24H30FN7O — CID 177269656

IUPACN-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide
SMILESCCn1ccc2c(NC)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3F)nnc21
InChIInChI=1S/C24H30FN7O/c1-3-31-11-9-19-21(26-2)22(29-30-23(19)31)24(33)27-10-8-15-4-7-18(12-20(15)25)32-13-16-5-6-17(14-32)28-16/h4,7,9,11-12,16-17,28H,3,5-6,8,10,13-14H2,1-2H3,(H,26,30)(H,27,33)
InChIKeyVBNYONLWKXEONS-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.55
Rot. Bonds7

About N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide

N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide (PubChem CID 177269656) has the molecular formula C24H30FN7O and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide
PubChem CID177269656
Molecular FormulaC24H30FN7O
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC NameN-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide
SMILESCCn1ccc2c(NC)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3F)nnc21
InChIInChI=1S/C24H30FN7O/c1-3-31-11-9-19-21(26-2)22(29-30-23(19)31)24(33)27-10-8-15-4-7-18(12-20(15)25)32-13-16-5-6-17(14-32)28-16/h4,7,9,11-12,16-17,28H,3,5-6,8,10,13-14H2,1-2H3,(H,26,30)(H,27,33)
InChIKeyVBNYONLWKXEONS-UHFFFAOYSA-N
XLogP2.55
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide?
The IUPAC name of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide (CID 177269656) is N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide?
The canonical SMILES for N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide is CCn1ccc2c(NC)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3F)nnc21.
What is the InChIKey of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide?
The InChIKey is VBNYONLWKXEONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O/c1-3-31-11-9-19-21(26-2)22(29-30-23(19)31)24(33)27-10-8-15-4-7-18(12-20(15)25)32-13-16-5-6-17(14-32)28-16/h4,7,9,11-12,16-17,28H,3,5-6,8,10,13-14H2,1-2H3,(H,26,30)(H,27,33).
What are the key properties of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide?
N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide is sourced from PubChem (CID 177269656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).