benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid

C62H72N14O11 — CID 158097312

About benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid

benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid (PubChem CID 158097312) has the molecular formula C62H72N14O11 and a molecular weight of 1189.34 g/mol. Its IUPAC name is benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid.

Molecular Properties

• Compound Name: benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid
• PubChem CID: 158097312
• Molecular Formula: C62H72N14O11
• Molecular Weight: 1189.34 g/mol
• Exact Mass: 1188.55
• IUPAC Name: benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid
• SMILES: CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CN)nc3)cc12.CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CNC(=O)COC)nc3)cc12.COCC(=O)O
• InChI: InChI=1S/C31H35N7O5.C28H31N7O3.C3H6O3/c1-3-21-15-37(31(41)43-18-20-7-5-4-6-8-20)17-26(21)36-29-25(30(32)40)14-35-38-16-23(11-27(29)38)22-9-10-24(33-12-22)13-34-28(39)19-42-2;1-2-19-14-34(28(37)38-17-18-6-4-3-5-7-18)16-24(19)33-26-23(27(30)36)13-32-35-15-21(10-25(26)35)20-8-9-22(11-29)31-12-20;1-6-2-3(4)5/h4-12,14,16,21,26,36H,3,13,15,17-19H2,1-2H3,(H2,32,40)(H,34,39);3-10,12-13,15,19,24,33H,2,11,14,16-17,29H2,1H3,(H2,30,36);2H2,1H3,(H,4,5)/t21-,26+;19-,24+;/m00./s1
• InChIKey: FOVBYJBHAIKEAO-BITWOKQGSA-N
• XLogP: 6.35
• TPSA: 340.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1189.34
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid?

The IUPAC name of benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid (CID 158097312) is benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid.

What is the SMILES notation for benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid?

The canonical SMILES for benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid is CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CN)nc3)cc12.CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CNC(=O)COC)nc3)cc12.COCC(=O)O.

What is the InChIKey of benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid?

The InChIKey is FOVBYJBHAIKEAO-BITWOKQGSA-N. The full InChI is InChI=1S/C31H35N7O5.C28H31N7O3.C3H6O3/c1-3-21-15-37(31(41)43-18-20-7-5-4-6-8-20)17-26(21)36-29-25(30(32)40)14-35-38-16-23(11-27(29)38)22-9-10-24(33-12-22)13-34-28(39)19-42-2;1-2-19-14-34(28(37)38-17-18-6-4-3-5-7-18)16-24(19)33-26-23(27(30)36)13-32-35-15-21(10-25(26)35)20-8-9-22(11-29)31-12-20;1-6-2-3(4)5/h4-12,14,16,21,26,36H,3,13,15,17-19H2,1-2H3,(H2,32,40)(H,34,39);3-10,12-13,15,19,24,33H,2,11,14,16-17,29H2,1H3,(H2,30,36);2H2,1H3,(H,4,5)/t21-,26+;19-,24+;/m00./s1.

What are the key properties of benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid?

benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid has a molecular weight of 1189.34 g/mol, XLogP of 6.35, 21 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,4S)-3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate;2-methoxyacetic acid is sourced from PubChem (CID 158097312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).