methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate

C27H26ClFN6O4 — CID 146270299

About methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate

methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate (PubChem CID 146270299) has the molecular formula C27H26ClFN6O4 and a molecular weight of 552.99 g/mol. Its IUPAC name is methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate
• PubChem CID: 146270299
• Molecular Formula: C27H26ClFN6O4
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.17
• IUPAC Name: methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate
• SMILES: COCC1Cn2cc(-c3cc(Nc4ccnn4C)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1C(=O)OC
• InChI: InChI=1S/C27H26ClFN6O4/c1-33-25(6-7-31-33)32-24-10-21(22(28)11-30-24)17-9-23-26(36)35(19(15-38-2)14-34(23)12-17)13-16-8-18(29)4-5-20(16)27(37)39-3/h4-12,19H,13-15H2,1-3H3,(H,30,32)
• InChIKey: QQRZFZVZYXEJJN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.99
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate?

The IUPAC name of methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate (CID 146270299) is methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate.

What is the SMILES notation for methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate?

The canonical SMILES for methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate is COCC1Cn2cc(-c3cc(Nc4ccnn4C)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1C(=O)OC.

What is the InChIKey of methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate?

The InChIKey is QQRZFZVZYXEJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O4/c1-33-25(6-7-31-33)32-24-10-21(22(28)11-30-24)17-9-23-26(36)35(19(15-38-2)14-34(23)12-17)13-16-8-18(29)4-5-20(16)27(37)39-3/h4-12,19H,13-15H2,1-3H3,(H,30,32).

What are the key properties of methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate?

methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate has a molecular weight of 552.99 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate is sourced from PubChem (CID 146270299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).