N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane

C23H25Cl2F2N3 — CID 170643963

IUPACN-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane
SMILESCC.FC(F)n1c(C2CC=CCC2)c(Cl)c2nc(Cl)cc(NCc3ccccc3)c21
InChIInChI=1S/C21H19Cl2F2N3.C2H6/c22-16-11-15(26-12-13-7-3-1-4-8-13)20-18(27-16)17(23)19(28(20)21(24)25)14-9-5-2-6-10-14;1-2/h1-5,7-8,11,14,21H,6,9-10,12H2,(H,26,27);1-2H3
InChIKeyNZBVNVSFMIDUIT-UHFFFAOYSA-N
MW452.38 g/mol
LogP8.20
Rot. Bonds5

About N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane

N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane (PubChem CID 170643963) has the molecular formula C23H25Cl2F2N3 and a molecular weight of 452.38 g/mol. Its IUPAC name is N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane.

Molecular Properties

Compound NameN-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane
PubChem CID170643963
Molecular FormulaC23H25Cl2F2N3
Molecular Weight452.38 g/mol
Exact Mass451.14
IUPAC NameN-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane
SMILESCC.FC(F)n1c(C2CC=CCC2)c(Cl)c2nc(Cl)cc(NCc3ccccc3)c21
InChIInChI=1S/C21H19Cl2F2N3.C2H6/c22-16-11-15(26-12-13-7-3-1-4-8-13)20-18(27-16)17(23)19(28(20)21(24)25)14-9-5-2-6-10-14;1-2/h1-5,7-8,11,14,21H,6,9-10,12H2,(H,26,27);1-2H3
InChIKeyNZBVNVSFMIDUIT-UHFFFAOYSA-N
XLogP8.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane?
The IUPAC name of N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane (CID 170643963) is N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane.
What is the SMILES notation for N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane?
The canonical SMILES for N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane is CC.FC(F)n1c(C2CC=CCC2)c(Cl)c2nc(Cl)cc(NCc3ccccc3)c21.
What is the InChIKey of N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane?
The InChIKey is NZBVNVSFMIDUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F2N3.C2H6/c22-16-11-15(26-12-13-7-3-1-4-8-13)20-18(27-16)17(23)19(28(20)21(24)25)14-9-5-2-6-10-14;1-2/h1-5,7-8,11,14,21H,6,9-10,12H2,(H,26,27);1-2H3.
What are the key properties of N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane?
N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane has a molecular weight of 452.38 g/mol, XLogP of 8.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane is sourced from PubChem (CID 170643963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).