N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide

C19H19FN6O2 — CID 131974245

IUPACN-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide
SMILESO=CNCCOc1ncc(F)cc1[C@H]1CCCN1C1=NC2C#CC=NN2C=C1
InChIInChI=1S/C19H19FN6O2/c20-14-11-15(19(22-12-14)28-10-7-21-13-27)16-3-2-8-25(16)17-5-9-26-18(24-17)4-1-6-23-26/h5-6,9,11-13,16,18H,2-3,7-8,10H2,(H,21,27)/t16-,18?/m1/s1
InChIKeyAZGAYFIECGVBKW-PYUWXLGESA-N
MW382.40 g/mol
LogP1.04
Rot. Bonds6

About N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide

N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide (PubChem CID 131974245) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide
PubChem CID131974245
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC NameN-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide
SMILESO=CNCCOc1ncc(F)cc1[C@H]1CCCN1C1=NC2C#CC=NN2C=C1
InChIInChI=1S/C19H19FN6O2/c20-14-11-15(19(22-12-14)28-10-7-21-13-27)16-3-2-8-25(16)17-5-9-26-18(24-17)4-1-6-23-26/h5-6,9,11-13,16,18H,2-3,7-8,10H2,(H,21,27)/t16-,18?/m1/s1
InChIKeyAZGAYFIECGVBKW-PYUWXLGESA-N
XLogP1.04
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide?
The IUPAC name of N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide (CID 131974245) is N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide.
What is the SMILES notation for N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide?
The canonical SMILES for N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide is O=CNCCOc1ncc(F)cc1[C@H]1CCCN1C1=NC2C#CC=NN2C=C1.
What is the InChIKey of N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide?
The InChIKey is AZGAYFIECGVBKW-PYUWXLGESA-N. The full InChI is InChI=1S/C19H19FN6O2/c20-14-11-15(19(22-12-14)28-10-7-21-13-27)16-3-2-8-25(16)17-5-9-26-18(24-17)4-1-6-23-26/h5-6,9,11-13,16,18H,2-3,7-8,10H2,(H,21,27)/t16-,18?/m1/s1.
What are the key properties of N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide?
N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide has a molecular weight of 382.40 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(2R)-1-(8,9-didehydro-9aH-pyrimido[1,2-b]pyridazin-2-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]oxy]ethyl]formamide is sourced from PubChem (CID 131974245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).