2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide

C19H38FN9O — CID 163683942

About 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide

2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide (PubChem CID 163683942) has the molecular formula C19H38FN9O and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide
• PubChem CID: 163683942
• Molecular Formula: C19H38FN9O
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.32
• IUPAC Name: 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide
• SMILES: CN(C)CCC1CNN(C2CCNCC2NC(=O)C2C(N)[N-][NH+]3CC(F)CNC23)C1
• InChI: InChI=1S/C19H38FN9O/c1-27(2)6-4-12-7-24-28(10-12)15-3-5-22-9-14(15)25-19(30)16-17(21)26-29-11-13(20)8-23-18(16)29/h12-18,22-24,29H,3-11,21H2,1-2H3,(H,25,30)
• InChIKey: JNEJVKOGIKYMJI-UHFFFAOYSA-N
• XLogP: -3.42
• TPSA: 116.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide?

The IUPAC name of 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide (CID 163683942) is 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide.

What is the SMILES notation for 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide?

The canonical SMILES for 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide is CN(C)CCC1CNN(C2CCNCC2NC(=O)C2C(N)[N-][NH+]3CC(F)CNC23)C1.

What is the InChIKey of 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide?

The InChIKey is JNEJVKOGIKYMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38FN9O/c1-27(2)6-4-12-7-24-28(10-12)15-3-5-22-9-14(15)25-19(30)16-17(21)26-29-11-13(20)8-23-18(16)29/h12-18,22-24,29H,3-11,21H2,1-2H3,(H,25,30).

What are the key properties of 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide?

2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide has a molecular weight of 427.57 g/mol, XLogP of -3.42, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[4-[2-(dimethylamino)ethyl]pyrazolidin-1-yl]piperidin-3-yl]-6-fluoro-2,3,3a,4,5,6,7,8-octahydropyrazolo[1,5-a]pyrimidin-8-ium-1-ide-3-carboxamide is sourced from PubChem (CID 163683942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).