2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid

C20H19ClF5N5O3S — CID 134262231

About 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid

2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134262231) has the molecular formula C20H19ClF5N5O3S and a molecular weight of 539.91 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134262231
• Molecular Formula: C20H19ClF5N5O3S
• Molecular Weight: 539.91 g/mol
• Exact Mass: 539.08
• IUPAC Name: 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N[C@@H]1[C@H](Nc2ccc3ccc(C(=O)Nc4ccsc4Cl)n3n2)CCCC1(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H18ClF2N5OS.C2HF3O2/c19-16-12(7-9-28-16)24-17(27)13-5-3-10-4-6-14(25-26(10)13)23-11-2-1-8-18(20,21)15(11)22;3-2(4,5)1(6)7/h3-7,9,11,15H,1-2,8,22H2,(H,23,25)(H,24,27);(H,6,7)/t11-,15-;/m1./s1
• InChIKey: WNUWIVZATNVPLR-GPKQSYPGSA-N
• XLogP: 4.86
• TPSA: 121.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.91
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134262231) is 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid is N[C@@H]1[C@H](Nc2ccc3ccc(C(=O)Nc4ccsc4Cl)n3n2)CCCC1(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WNUWIVZATNVPLR-GPKQSYPGSA-N. The full InChI is InChI=1S/C18H18ClF2N5OS.C2HF3O2/c19-16-12(7-9-28-16)24-17(27)13-5-3-10-4-6-14(25-26(10)13)23-11-2-1-8-18(20,21)15(11)22;3-2(4,5)1(6)7/h3-7,9,11,15H,1-2,8,22H2,(H,23,25)(H,24,27);(H,6,7)/t11-,15-;/m1./s1.

What are the key properties of 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?

2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.91 g/mol, XLogP of 4.86, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134262231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).