4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide

C17H15N3O3 — CID 97220664

IUPAC4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)N[C@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H15N3O3/c18-8-10-5-14(19-9-10)17(21)20-13-7-12(13)11-1-2-15-16(6-11)23-4-3-22-15/h1-2,5-6,9,12-13,19H,3-4,7H2,(H,20,21)/t12-,13+/m1/s1
InChIKeyDVJCJIQISXDONZ-OLZOCXBDSA-N
MW309.33 g/mol
LogP1.94
Rot. Bonds3

About 4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide (PubChem CID 97220664) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide
PubChem CID97220664
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)N[C@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H15N3O3/c18-8-10-5-14(19-9-10)17(21)20-13-7-12(13)11-1-2-15-16(6-11)23-4-3-22-15/h1-2,5-6,9,12-13,19H,3-4,7H2,(H,20,21)/t12-,13+/m1/s1
InChIKeyDVJCJIQISXDONZ-OLZOCXBDSA-N
XLogP1.94
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide (CID 97220664) is 4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide is N#Cc1c[nH]c(C(=O)N[C@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide?
The InChIKey is DVJCJIQISXDONZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H15N3O3/c18-8-10-5-14(19-9-10)17(21)20-13-7-12(13)11-1-2-15-16(6-11)23-4-3-22-15/h1-2,5-6,9,12-13,19H,3-4,7H2,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of 4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97220664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).