[2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate

C20H28FN3O3 — CID 175874472

IUPAC[2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate
SMILESCc1c2c(cn1CC(COC(N)=O)=C(F)C(C)(C)C)C(=O)N(C1CC1)CC2
InChIInChI=1S/C20H28FN3O3/c1-12-15-7-8-24(14-5-6-14)18(25)16(15)10-23(12)9-13(11-27-19(22)26)17(21)20(2,3)4/h10,14H,5-9,11H2,1-4H3,(H2,22,26)
InChIKeyCMMRFKVCGYBRTQ-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.32
Rot. Bonds5

About [2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate

[2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate (PubChem CID 175874472) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is [2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate.

Molecular Properties

Compound Name[2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate
PubChem CID175874472
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name[2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate
SMILESCc1c2c(cn1CC(COC(N)=O)=C(F)C(C)(C)C)C(=O)N(C1CC1)CC2
InChIInChI=1S/C20H28FN3O3/c1-12-15-7-8-24(14-5-6-14)18(25)16(15)10-23(12)9-13(11-27-19(22)26)17(21)20(2,3)4/h10,14H,5-9,11H2,1-4H3,(H2,22,26)
InChIKeyCMMRFKVCGYBRTQ-UHFFFAOYSA-N
XLogP3.32
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate?
The IUPAC name of [2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate (CID 175874472) is [2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate.
What is the SMILES notation for [2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate?
The canonical SMILES for [2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate is Cc1c2c(cn1CC(COC(N)=O)=C(F)C(C)(C)C)C(=O)N(C1CC1)CC2.
What is the InChIKey of [2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate?
The InChIKey is CMMRFKVCGYBRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-12-15-7-8-24(14-5-6-14)18(25)16(15)10-23(12)9-13(11-27-19(22)26)17(21)20(2,3)4/h10,14H,5-9,11H2,1-4H3,(H2,22,26).
What are the key properties of [2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate?
[2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate has a molecular weight of 377.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-cyclopropyl-1-methyl-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl)methyl]-3-fluoro-4,4-dimethylpent-2-enyl] carbamate is sourced from PubChem (CID 175874472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).