(3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C27H25ClF4N6O3 — CID 146270294

About (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

(3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 146270294) has the molecular formula C27H25ClF4N6O3 and a molecular weight of 592.98 g/mol. Its IUPAC name is (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 146270294
• Molecular Formula: C27H25ClF4N6O3
• Molecular Weight: 592.98 g/mol
• Exact Mass: 592.16
• IUPAC Name: (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
• SMILES: COC[C@H]1Cn2cc(-c3cc(Nc4cc(C(F)(F)F)nn4C)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
• InChI: InChI=1S/C27H25ClF4N6O3/c1-36-25(8-23(35-36)27(30,31)32)34-24-7-20(21(28)9-33-24)17-6-22-26(40)38(19(14-41-2)12-37(22)10-17)11-16-5-18(29)4-3-15(16)13-39/h3-10,19,39H,11-14H2,1-2H3,(H,33,34)/t19-/m1/s1
• InChIKey: OQSDSQSPFIUIOF-LJQANCHMSA-N
• XLogP: 5.00
• TPSA: 97.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.98
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The IUPAC name of (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 146270294) is (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

What is the SMILES notation for (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The canonical SMILES for (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is COC[C@H]1Cn2cc(-c3cc(Nc4cc(C(F)(F)F)nn4C)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO.

What is the InChIKey of (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The InChIKey is OQSDSQSPFIUIOF-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25ClF4N6O3/c1-36-25(8-23(35-36)27(30,31)32)34-24-7-20(21(28)9-33-24)17-6-22-26(40)38(19(14-41-2)12-37(22)10-17)11-16-5-18(29)4-3-15(16)13-39/h3-10,19,39H,11-14H2,1-2H3,(H,33,34)/t19-/m1/s1.

What are the key properties of (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

(3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 592.98 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 146270294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).