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

C28H32ClFN4O4 — CID 153371825

IUPAC(3R)-7-[5-chloro-2-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOC[C@H]1Cn2cc(-c3cc(NC4CCC(O)CC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C28H32ClFN4O4/c1-38-16-22-14-33-12-19(24-10-27(31-11-25(24)29)32-21-4-6-23(36)7-5-21)9-26(33)28(37)34(22)13-18-8-20(30)3-2-17(18)15-35/h2-3,8-12,21-23,35-36H,4-7,13-16H2,1H3,(H,31,32)/t21?,22-,23?/m1/s1
InChIKeyMGWSQOYBCACRJA-OOMBGRCJSA-N
MW543.04 g/mol
LogP4.22
Rot. Bonds8

About (3R)-7-[5-chloro-2-[(4-hydroxycyclohexyl)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-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 153371825) has the molecular formula C28H32ClFN4O4 and a molecular weight of 543.04 g/mol. Its IUPAC name is (3R)-7-[5-chloro-2-[(4-hydroxycyclohexyl)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-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID153371825
Molecular FormulaC28H32ClFN4O4
Molecular Weight543.04 g/mol
Exact Mass542.21
IUPAC Name(3R)-7-[5-chloro-2-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOC[C@H]1Cn2cc(-c3cc(NC4CCC(O)CC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C28H32ClFN4O4/c1-38-16-22-14-33-12-19(24-10-27(31-11-25(24)29)32-21-4-6-23(36)7-5-21)9-26(33)28(37)34(22)13-18-8-20(30)3-2-17(18)15-35/h2-3,8-12,21-23,35-36H,4-7,13-16H2,1H3,(H,31,32)/t21?,22-,23?/m1/s1
InChIKeyMGWSQOYBCACRJA-OOMBGRCJSA-N
XLogP4.22
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.04
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-7-[5-chloro-2-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[5-chloro-2-[(4-hydroxycyclohexyl)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-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 153371825) is (3R)-7-[5-chloro-2-[(4-hydroxycyclohexyl)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-[(4-hydroxycyclohexyl)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-[(4-hydroxycyclohexyl)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(NC4CCC(O)CC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of (3R)-7-[5-chloro-2-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is MGWSQOYBCACRJA-OOMBGRCJSA-N. The full InChI is InChI=1S/C28H32ClFN4O4/c1-38-16-22-14-33-12-19(24-10-27(31-11-25(24)29)32-21-4-6-23(36)7-5-21)9-26(33)28(37)34(22)13-18-8-20(30)3-2-17(18)15-35/h2-3,8-12,21-23,35-36H,4-7,13-16H2,1H3,(H,31,32)/t21?,22-,23?/m1/s1.
What are the key properties of (3R)-7-[5-chloro-2-[(4-hydroxycyclohexyl)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-[(4-hydroxycyclohexyl)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 543.04 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[5-chloro-2-[(4-hydroxycyclohexyl)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 153371825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).