methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C26H28FN7O4 — CID 139316446

IUPACmethyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)N1C[C@@H]2C(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)[C@@H]2C1
InChIInChI=1S/C26H28FN7O4/c1-26(2,37)22(27)11-30-24(35)16-10-29-20(21-5-4-15-6-14(8-28)9-31-34(15)21)7-19(16)32-23-17-12-33(13-18(17)23)25(36)38-3/h4-7,9-10,17-18,22-23,37H,11-13H2,1-3H3,(H,29,32)(H,30,35)/t17-,18+,22-,23?/m1/s1
InChIKeyUBEUXZXXTXYDJG-XMFSCUQRSA-N
MW521.55 g/mol
LogP2.22
Rot. Bonds7

About methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 139316446) has the molecular formula C26H28FN7O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID139316446
Molecular FormulaC26H28FN7O4
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Namemethyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)N1C[C@@H]2C(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)[C@@H]2C1
InChIInChI=1S/C26H28FN7O4/c1-26(2,37)22(27)11-30-24(35)16-10-29-20(21-5-4-15-6-14(8-28)9-31-34(15)21)7-19(16)32-23-17-12-33(13-18(17)23)25(36)38-3/h4-7,9-10,17-18,22-23,37H,11-13H2,1-3H3,(H,29,32)(H,30,35)/t17-,18+,22-,23?/m1/s1
InChIKeyUBEUXZXXTXYDJG-XMFSCUQRSA-N
XLogP2.22
TPSA144.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 139316446) is methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is COC(=O)N1C[C@@H]2C(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)[C@@H]2C1.
What is the InChIKey of methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is UBEUXZXXTXYDJG-XMFSCUQRSA-N. The full InChI is InChI=1S/C26H28FN7O4/c1-26(2,37)22(27)11-30-24(35)16-10-29-20(21-5-4-15-6-14(8-28)9-31-34(15)21)7-19(16)32-23-17-12-33(13-18(17)23)25(36)38-3/h4-7,9-10,17-18,22-23,37H,11-13H2,1-3H3,(H,29,32)(H,30,35)/t17-,18+,22-,23?/m1/s1.
What are the key properties of methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 521.55 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 139316446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).