2-[[(3R)-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-fluorobenzoic acid

C26H24ClFN6O4 — CID 146270201

About 2-[[(3R)-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-fluorobenzoic acid

2-[[(3R)-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-fluorobenzoic acid (PubChem CID 146270201) has the molecular formula C26H24ClFN6O4 and a molecular weight of 538.97 g/mol. Its IUPAC name is 2-[[(3R)-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-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[(3R)-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-fluorobenzoic acid
• PubChem CID: 146270201
• Molecular Formula: C26H24ClFN6O4
• Molecular Weight: 538.97 g/mol
• Exact Mass: 538.15
• IUPAC Name: 2-[[(3R)-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-fluorobenzoic acid
• SMILES: COC[C@H]1Cn2cc(-c3cc(Nc4ccnn4C)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1C(=O)O
• InChI: InChI=1S/C26H24ClFN6O4/c1-32-24(5-6-30-32)31-23-9-20(21(27)10-29-23)16-8-22-25(35)34(18(14-38-2)13-33(22)11-16)12-15-7-17(28)3-4-19(15)26(36)37/h3-11,18H,12-14H2,1-2H3,(H,29,31)(H,36,37)/t18-/m1/s1
• InChIKey: URLSRYZHDWBUNV-GOSISDBHSA-N
• XLogP: 4.19
• TPSA: 114.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.97
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-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-fluorobenzoic acid?

The IUPAC name of 2-[[(3R)-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-fluorobenzoic acid (CID 146270201) is 2-[[(3R)-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-fluorobenzoic acid.

What is the SMILES notation for 2-[[(3R)-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-fluorobenzoic acid?

The canonical SMILES for 2-[[(3R)-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-fluorobenzoic acid is COC[C@H]1Cn2cc(-c3cc(Nc4ccnn4C)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1C(=O)O.

What is the InChIKey of 2-[[(3R)-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-fluorobenzoic acid?

The InChIKey is URLSRYZHDWBUNV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24ClFN6O4/c1-32-24(5-6-30-32)31-23-9-20(21(27)10-29-23)16-8-22-25(35)34(18(14-38-2)13-33(22)11-16)12-15-7-17(28)3-4-19(15)26(36)37/h3-11,18H,12-14H2,1-2H3,(H,29,31)(H,36,37)/t18-/m1/s1.

What are the key properties of 2-[[(3R)-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-fluorobenzoic acid?

2-[[(3R)-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-fluorobenzoic acid has a molecular weight of 538.97 g/mol, XLogP of 4.19, 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-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 146270201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).