1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine

C17H28FN5 — CID 97460080

IUPAC1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCC(C)N1[C@H](CN(C)C)C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21
InChIInChI=1S/C17H28FN5/c1-12(2)23-15(11-21(3)4)7-13-10-22(6-5-16(13)23)17-19-8-14(18)9-20-17/h8-9,12-13,15-16H,5-7,10-11H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyZIUCWUMGYMFSGV-KBMXLJTQSA-N
MW321.44 g/mol
LogP1.85
Rot. Bonds4

About 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine

1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (PubChem CID 97460080) has the molecular formula C17H28FN5 and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
PubChem CID97460080
Molecular FormulaC17H28FN5
Molecular Weight321.44 g/mol
Exact Mass321.23
IUPAC Name1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCC(C)N1[C@H](CN(C)C)C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21
InChIInChI=1S/C17H28FN5/c1-12(2)23-15(11-21(3)4)7-13-10-22(6-5-16(13)23)17-19-8-14(18)9-20-17/h8-9,12-13,15-16H,5-7,10-11H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyZIUCWUMGYMFSGV-KBMXLJTQSA-N
XLogP1.85
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (CID 97460080) is 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is CC(C)N1[C@H](CN(C)C)C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is ZIUCWUMGYMFSGV-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H28FN5/c1-12(2)23-15(11-21(3)4)7-13-10-22(6-5-16(13)23)17-19-8-14(18)9-20-17/h8-9,12-13,15-16H,5-7,10-11H2,1-4H3/t13-,15+,16+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 321.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97460080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).