methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate

C27H31FN4O4 — CID 146270199

IUPACmethyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
SMILESCOC[C@H]1Cn2cc(-c3cc(NC(C)C)ncc3C)cc2C(=O)N1Cc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C27H31FN4O4/c1-16(2)30-25-10-23(17(3)11-29-25)19-9-24-26(33)32(21(15-35-4)14-31(24)12-19)13-18-8-20(28)6-7-22(18)27(34)36-5/h6-12,16,21H,13-15H2,1-5H3,(H,29,30)/t21-/m1/s1
InChIKeyAROFKQDKEKDXOM-OAQYLSRUSA-N
MW494.57 g/mol
LogP4.28
Rot. Bonds8

About methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate

methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate (PubChem CID 146270199) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
PubChem CID146270199
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Namemethyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
SMILESCOC[C@H]1Cn2cc(-c3cc(NC(C)C)ncc3C)cc2C(=O)N1Cc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C27H31FN4O4/c1-16(2)30-25-10-23(17(3)11-29-25)19-9-24-26(33)32(21(15-35-4)14-31(24)12-19)13-18-8-20(28)6-7-22(18)27(34)36-5/h6-12,16,21H,13-15H2,1-5H3,(H,29,30)/t21-/m1/s1
InChIKeyAROFKQDKEKDXOM-OAQYLSRUSA-N
XLogP4.28
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate (CID 146270199) is methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate is COC[C@H]1Cn2cc(-c3cc(NC(C)C)ncc3C)cc2C(=O)N1Cc1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate?
The InChIKey is AROFKQDKEKDXOM-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-16(2)30-25-10-23(17(3)11-29-25)19-9-24-26(33)32(21(15-35-4)14-31(24)12-19)13-18-8-20(28)6-7-22(18)27(34)36-5/h6-12,16,21H,13-15H2,1-5H3,(H,29,30)/t21-/m1/s1.
What are the key properties of methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate?
methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate has a molecular weight of 494.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate is sourced from PubChem (CID 146270199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).