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

C21H21F2N3O3 — CID 175341998

IUPAC[(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate
SMILESNC(=O)OC/C(=C/F)Cn1cc2c(c1-c1cccc(F)c1)CCN(C1CC1)C2=O
InChIInChI=1S/C21H21F2N3O3/c22-9-13(12-29-21(24)28)10-25-11-18-17(6-7-26(20(18)27)16-4-5-16)19(25)14-2-1-3-15(23)8-14/h1-3,8-9,11,16H,4-7,10,12H2,(H2,24,28)/b13-9+
InChIKeyUGEWUZIOCBGKQZ-UKTHLTGXSA-N
MW401.41 g/mol
LogP3.40
Rot. Bonds6

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

[(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate (PubChem CID 175341998) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is [(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate.

Molecular Properties

Compound Name[(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate
PubChem CID175341998
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name[(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate
SMILESNC(=O)OC/C(=C/F)Cn1cc2c(c1-c1cccc(F)c1)CCN(C1CC1)C2=O
InChIInChI=1S/C21H21F2N3O3/c22-9-13(12-29-21(24)28)10-25-11-18-17(6-7-26(20(18)27)16-4-5-16)19(25)14-2-1-3-15(23)8-14/h1-3,8-9,11,16H,4-7,10,12H2,(H2,24,28)/b13-9+
InChIKeyUGEWUZIOCBGKQZ-UKTHLTGXSA-N
XLogP3.40
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
The IUPAC name of [(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate (CID 175341998) is [(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate.
What is the SMILES notation for [(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
The canonical SMILES for [(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate is NC(=O)OC/C(=C/F)Cn1cc2c(c1-c1cccc(F)c1)CCN(C1CC1)C2=O.
What is the InChIKey of [(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
The InChIKey is UGEWUZIOCBGKQZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c22-9-13(12-29-21(24)28)10-25-11-18-17(6-7-26(20(18)27)16-4-5-16)19(25)14-2-1-3-15(23)8-14/h1-3,8-9,11,16H,4-7,10,12H2,(H2,24,28)/b13-9+.
What are the key properties of [(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
[(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate has a molecular weight of 401.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[5-cyclopropyl-1-(3-fluorophenyl)-4-oxo-6,7-dihydropyrrolo[3,4-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl] carbamate is sourced from PubChem (CID 175341998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).