5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine

C21H27FN4 — CID 147140976

IUPAC5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
SMILESCC(C)C1=CC2N=C(CCC(C)C3=CC4N=C(F)C=CC4N3)C=CC2N1
InChIInChI=1S/C21H27FN4/c1-12(2)17-10-19-15(24-17)7-6-14(23-19)5-4-13(3)18-11-20-16(25-18)8-9-21(22)26-20/h6-13,15-16,19-20,24-25H,4-5H2,1-3H3
InChIKeyBSCLYPYWCUHDAY-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.46
Rot. Bonds5

About 5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine

5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine (PubChem CID 147140976) has the molecular formula C21H27FN4 and a molecular weight of 354.47 g/mol. Its IUPAC name is 5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
PubChem CID147140976
Molecular FormulaC21H27FN4
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
SMILESCC(C)C1=CC2N=C(CCC(C)C3=CC4N=C(F)C=CC4N3)C=CC2N1
InChIInChI=1S/C21H27FN4/c1-12(2)17-10-19-15(24-17)7-6-14(23-19)5-4-13(3)18-11-20-16(25-18)8-9-21(22)26-20/h6-13,15-16,19-20,24-25H,4-5H2,1-3H3
InChIKeyBSCLYPYWCUHDAY-UHFFFAOYSA-N
XLogP3.46
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine (CID 147140976) is 5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine is CC(C)C1=CC2N=C(CCC(C)C3=CC4N=C(F)C=CC4N3)C=CC2N1.
What is the InChIKey of 5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is BSCLYPYWCUHDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4/c1-12(2)17-10-19-15(24-17)7-6-14(23-19)5-4-13(3)18-11-20-16(25-18)8-9-21(22)26-20/h6-13,15-16,19-20,24-25H,4-5H2,1-3H3.
What are the key properties of 5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine?
5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 354.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridin-5-yl)butan-2-yl]-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 147140976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).