3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide

C17H19F2N3O3 — CID 170735513

IUPAC3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
SMILESCCNC(=O)c1cc(O[C@H](C)c2ccc(F)c(F)c2)c(C(=O)NC)[nH]1
InChIInChI=1S/C17H19F2N3O3/c1-4-21-16(23)13-8-14(15(22-13)17(24)20-3)25-9(2)10-5-6-11(18)12(19)7-10/h5-9,22H,4H2,1-3H3,(H,20,24)(H,21,23)/t9-/m1/s1
InChIKeyOBPUTFKTEHNKMX-SECBINFHSA-N
MW351.35 g/mol
LogP2.54
Rot. Bonds6

About 3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide

3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide (PubChem CID 170735513) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is 3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
PubChem CID170735513
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
SMILESCCNC(=O)c1cc(O[C@H](C)c2ccc(F)c(F)c2)c(C(=O)NC)[nH]1
InChIInChI=1S/C17H19F2N3O3/c1-4-21-16(23)13-8-14(15(22-13)17(24)20-3)25-9(2)10-5-6-11(18)12(19)7-10/h5-9,22H,4H2,1-3H3,(H,20,24)(H,21,23)/t9-/m1/s1
InChIKeyOBPUTFKTEHNKMX-SECBINFHSA-N
XLogP2.54
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide (CID 170735513) is 3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide is CCNC(=O)c1cc(O[C@H](C)c2ccc(F)c(F)c2)c(C(=O)NC)[nH]1.
What is the InChIKey of 3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is OBPUTFKTEHNKMX-SECBINFHSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c1-4-21-16(23)13-8-14(15(22-13)17(24)20-3)25-9(2)10-5-6-11(18)12(19)7-10/h5-9,22H,4H2,1-3H3,(H,20,24)(H,21,23)/t9-/m1/s1.
What are the key properties of 3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 351.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 170735513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).