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

C28H30ClFN6O3 — CID 146270222

IUPAC(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOC[C@H]1Cn2cc(-c3cc(Nc4ccnn4C)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1C(C)(C)O
InChIInChI=1S/C28H30ClFN6O3/c1-28(2,38)22-6-5-19(30)9-18(22)14-36-20(16-39-4)15-35-13-17(10-24(35)27(36)37)21-11-25(31-12-23(21)29)33-26-7-8-32-34(26)3/h5-13,20,38H,14-16H2,1-4H3,(H,31,33)/t20-/m1/s1
InChIKeyMZXWQVMXHPJBMT-HXUWFJFHSA-N
MW553.04 g/mol
LogP4.72
Rot. Bonds8

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

(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 146270222) has the molecular formula C28H30ClFN6O3 and a molecular weight of 553.04 g/mol. Its IUPAC name is (3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID146270222
Molecular FormulaC28H30ClFN6O3
Molecular Weight553.04 g/mol
Exact Mass552.21
IUPAC Name(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOC[C@H]1Cn2cc(-c3cc(Nc4ccnn4C)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1C(C)(C)O
InChIInChI=1S/C28H30ClFN6O3/c1-28(2,38)22-6-5-19(30)9-18(22)14-36-20(16-39-4)15-35-13-17(10-24(35)27(36)37)21-11-25(31-12-23(21)29)33-26-7-8-32-34(26)3/h5-13,20,38H,14-16H2,1-4H3,(H,31,33)/t20-/m1/s1
InChIKeyMZXWQVMXHPJBMT-HXUWFJFHSA-N
XLogP4.72
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)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-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 146270222) is (3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is COC[C@H]1Cn2cc(-c3cc(Nc4ccnn4C)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1C(C)(C)O.
What is the InChIKey of (3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is MZXWQVMXHPJBMT-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30ClFN6O3/c1-28(2,38)22-6-5-19(30)9-18(22)14-36-20(16-39-4)15-35-13-17(10-24(35)27(36)37)21-11-25(31-12-23(21)29)33-26-7-8-32-34(26)3/h5-13,20,38H,14-16H2,1-4H3,(H,31,33)/t20-/m1/s1.
What are the key properties of (3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 553.04 g/mol, XLogP of 4.72, 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-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 146270222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).