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

C29H34ClFN4O4 — CID 146270375

IUPAC(3R)-7-[5-chloro-2-[(4-methoxycyclohexyl)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(OC)CC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C29H34ClFN4O4/c1-38-17-23-15-34-13-20(10-27(34)29(37)35(23)14-19-9-21(31)4-3-18(19)16-36)25-11-28(32-12-26(25)30)33-22-5-7-24(39-2)8-6-22/h3-4,9-13,22-24,36H,5-8,14-17H2,1-2H3,(H,32,33)/t22?,23-,24?/m1/s1
InChIKeyDBJCABXBSDNPGJ-NSQNTRMNSA-N
MW557.07 g/mol
LogP4.88
Rot. Bonds9

About (3R)-7-[5-chloro-2-[(4-methoxycyclohexyl)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-methoxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 146270375) has the molecular formula C29H34ClFN4O4 and a molecular weight of 557.07 g/mol. Its IUPAC name is (3R)-7-[5-chloro-2-[(4-methoxycyclohexyl)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-methoxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID146270375
Molecular FormulaC29H34ClFN4O4
Molecular Weight557.07 g/mol
Exact Mass556.23
IUPAC Name(3R)-7-[5-chloro-2-[(4-methoxycyclohexyl)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(OC)CC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C29H34ClFN4O4/c1-38-17-23-15-34-13-20(10-27(34)29(37)35(23)14-19-9-21(31)4-3-18(19)16-36)25-11-28(32-12-26(25)30)33-22-5-7-24(39-2)8-6-22/h3-4,9-13,22-24,36H,5-8,14-17H2,1-2H3,(H,32,33)/t22?,23-,24?/m1/s1
InChIKeyDBJCABXBSDNPGJ-NSQNTRMNSA-N
XLogP4.88
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-7-[5-chloro-2-[(4-methoxycyclohexyl)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-methoxycyclohexyl)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-methoxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 146270375) is (3R)-7-[5-chloro-2-[(4-methoxycyclohexyl)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-methoxycyclohexyl)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-methoxycyclohexyl)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(OC)CC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of (3R)-7-[5-chloro-2-[(4-methoxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is DBJCABXBSDNPGJ-NSQNTRMNSA-N. The full InChI is InChI=1S/C29H34ClFN4O4/c1-38-17-23-15-34-13-20(10-27(34)29(37)35(23)14-19-9-21(31)4-3-18(19)16-36)25-11-28(32-12-26(25)30)33-22-5-7-24(39-2)8-6-22/h3-4,9-13,22-24,36H,5-8,14-17H2,1-2H3,(H,32,33)/t22?,23-,24?/m1/s1.
What are the key properties of (3R)-7-[5-chloro-2-[(4-methoxycyclohexyl)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-methoxycyclohexyl)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 557.07 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[5-chloro-2-[(4-methoxycyclohexyl)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 146270375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).