2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C18H21F2N7O — CID 122515382

IUPAC2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCN1C=C(C(=N1)C(F)F)NC(=O)C2=CC=C3N2N=C(C=C3)N4CCCNCC4
InChIInChI=1S/C18H21F2N7O/c1-25-11-13(16(24-25)17(19)20)22-18(28)14-5-3-12-4-6-15(23-27(12)14)26-9-2-7-21-8-10-26/h3-6,11,17,21H,2,7-10H2,1H3,(H,22,28)
InChIKeyFGTPHTVBKNXEPI-UHFFFAOYSA-N
MW389.40 g/mol
LogP1.40
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 122515382) has the molecular formula C18H21F2N7O and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID122515382
Molecular FormulaC18H21F2N7O
Molecular Weight389.40 g/mol
Exact Mass389.18
IUPAC Name2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCN1C=C(C(=N1)C(F)F)NC(=O)C2=CC=C3N2N=C(C=C3)N4CCCNCC4
InChIInChI=1S/C18H21F2N7O/c1-25-11-13(16(24-25)17(19)20)22-18(28)14-5-3-12-4-6-15(23-27(12)14)26-9-2-7-21-8-10-26/h3-6,11,17,21H,2,7-10H2,1H3,(H,22,28)
InChIKeyFGTPHTVBKNXEPI-UHFFFAOYSA-N
XLogP1.40
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity554

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 122515382) is 2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CN1C=C(C(=N1)C(F)F)NC(=O)C2=CC=C3N2N=C(C=C3)N4CCCNCC4.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is FGTPHTVBKNXEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7O/c1-25-11-13(16(24-25)17(19)20)22-18(28)14-5-3-12-4-6-15(23-27(12)14)26-9-2-7-21-8-10-26/h3-6,11,17,21H,2,7-10H2,1H3,(H,22,28).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 389.40 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 122515382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).