(1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C21H17F2N3O3 — CID 7387531

IUPAC(1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCn2cccc2[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H17F2N3O3/c22-15-5-3-13(10-16(15)23)20-17-2-1-7-25(17)8-9-26(20)21(27)24-14-4-6-18-19(11-14)29-12-28-18/h1-7,10-11,20H,8-9,12H2,(H,24,27)/t20-/m1/s1
InChIKeyFDTCUTWABRQHCX-HXUWFJFHSA-N
MW397.38 g/mol
LogP4.13
Rot. Bonds2

About (1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 7387531) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is (1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID7387531
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name(1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCn2cccc2[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H17F2N3O3/c22-15-5-3-13(10-16(15)23)20-17-2-1-7-25(17)8-9-26(20)21(27)24-14-4-6-18-19(11-14)29-12-28-18/h1-7,10-11,20H,8-9,12H2,(H,24,27)/t20-/m1/s1
InChIKeyFDTCUTWABRQHCX-HXUWFJFHSA-N
XLogP4.13
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 7387531) is (1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCn2cccc2[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is FDTCUTWABRQHCX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c22-15-5-3-13(10-16(15)23)20-17-2-1-7-25(17)8-9-26(20)21(27)24-14-4-6-18-19(11-14)29-12-28-18/h1-7,10-11,20H,8-9,12H2,(H,24,27)/t20-/m1/s1.
What are the key properties of (1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 397.38 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 7387531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).