5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid

C₂₂H₂₆N₆O₃ — CID 91755106

About 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid

5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid (PubChem CID 91755106) has the molecular formula C₂₂H₂₆N₆O₃ and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid
• PubChem CID: 91755106
• Molecular Formula: C₂₂H₂₆N₆O₃
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid
• SMILES: CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncc(C(=O)O)c4)cc23)CC[C@]1(C)N
• InChI: InChI=1S/C22H26N6O3/c1-21(2)17(4-5-22(21,3)24)27-18-15(19(23)29)10-26-28-11-14(7-16(18)28)12-6-13(20(30)31)9-25-8-12/h6-11,17,27H,4-5,24H2,1-3H3,(H2,23,29)(H,30,31)/t17-,22+/m1/s1
• InChIKey: FZRCYLHAVMWIIO-VGSWGCGISA-N
• XLogP: 2.51
• TPSA: 148.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid (CID 91755106) is 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid is CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncc(C(=O)O)c4)cc23)CC[C@]1(C)N.

What is the InChIKey of 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?

The InChIKey is FZRCYLHAVMWIIO-VGSWGCGISA-N. The full InChI is InChI=1S/C22H26N6O3/c1-21(2)17(4-5-22(21,3)24)27-18-15(19(23)29)10-26-28-11-14(7-16(18)28)12-6-13(20(30)31)9-25-8-12/h6-11,17,27H,4-5,24H2,1-3H3,(H2,23,29)(H,30,31)/t17-,22+/m1/s1.

What are the key properties of 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid?

5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 91755106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91755106 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.