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

C27H26ClFN6O4 — CID 146270011

IUPAC2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid
SMILESCOC[C@H]1Cn2cc(-c3c(Cl)cnc(Nc4ccnn4C)c3C)cc2C(=O)N1Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C27H26ClFN6O4/c1-15-24(21(28)10-30-25(15)32-23-6-7-31-33(23)2)17-9-22-26(36)35(19(14-39-3)13-34(22)11-17)12-16-8-18(29)4-5-20(16)27(37)38/h4-11,19H,12-14H2,1-3H3,(H,30,32)(H,37,38)/t19-/m1/s1
InChIKeyGELUYSSYAOAYRR-LJQANCHMSA-N
MW552.99 g/mol
LogP4.50
Rot. Bonds8

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

2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid (PubChem CID 146270011) has the molecular formula C27H26ClFN6O4 and a molecular weight of 552.99 g/mol. Its IUPAC name is 2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid
PubChem CID146270011
Molecular FormulaC27H26ClFN6O4
Molecular Weight552.99 g/mol
Exact Mass552.17
IUPAC Name2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid
SMILESCOC[C@H]1Cn2cc(-c3c(Cl)cnc(Nc4ccnn4C)c3C)cc2C(=O)N1Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C27H26ClFN6O4/c1-15-24(21(28)10-30-25(15)32-23-6-7-31-33(23)2)17-9-22-26(36)35(19(14-39-3)13-34(22)11-17)12-16-8-18(29)4-5-20(16)27(37)38/h4-11,19H,12-14H2,1-3H3,(H,30,32)(H,37,38)/t19-/m1/s1
InChIKeyGELUYSSYAOAYRR-LJQANCHMSA-N
XLogP4.50
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.99
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid (CID 146270011) is 2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid is COC[C@H]1Cn2cc(-c3c(Cl)cnc(Nc4ccnn4C)c3C)cc2C(=O)N1Cc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid?
The InChIKey is GELUYSSYAOAYRR-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26ClFN6O4/c1-15-24(21(28)10-30-25(15)32-23-6-7-31-33(23)2)17-9-22-26(36)35(19(14-39-3)13-34(22)11-17)12-16-8-18(29)4-5-20(16)27(37)38/h4-11,19H,12-14H2,1-3H3,(H,30,32)(H,37,38)/t19-/m1/s1.
What are the key properties of 2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid?
2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid has a molecular weight of 552.99 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 146270011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).