(2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

C15H20FN7 — CID 134690565

IUPAC(2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1C2CCN(c3ncc(F)cn3)CC2C[C@H]1Cn1cncn1
InChIInChI=1S/C15H20FN7/c1-21-13(8-23-10-17-9-20-23)4-11-7-22(3-2-14(11)21)15-18-5-12(16)6-19-15/h5-6,9-11,13-14H,2-4,7-8H2,1H3/t11?,13-,14?/m0/s1
InChIKeyUZNQDPFIKWKCTA-QRMWWUJWSA-N
MW317.37 g/mol
LogP0.81
Rot. Bonds3

About (2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

(2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 134690565) has the molecular formula C15H20FN7 and a molecular weight of 317.37 g/mol. Its IUPAC name is (2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID134690565
Molecular FormulaC15H20FN7
Molecular Weight317.37 g/mol
Exact Mass317.18
IUPAC Name(2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1C2CCN(c3ncc(F)cn3)CC2C[C@H]1Cn1cncn1
InChIInChI=1S/C15H20FN7/c1-21-13(8-23-10-17-9-20-23)4-11-7-22(3-2-14(11)21)15-18-5-12(16)6-19-15/h5-6,9-11,13-14H,2-4,7-8H2,1H3/t11?,13-,14?/m0/s1
InChIKeyUZNQDPFIKWKCTA-QRMWWUJWSA-N
XLogP0.81
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 134690565) is (2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CN1C2CCN(c3ncc(F)cn3)CC2C[C@H]1Cn1cncn1.
What is the InChIKey of (2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is UZNQDPFIKWKCTA-QRMWWUJWSA-N. The full InChI is InChI=1S/C15H20FN7/c1-21-13(8-23-10-17-9-20-23)4-11-7-22(3-2-14(11)21)15-18-5-12(16)6-19-15/h5-6,9-11,13-14H,2-4,7-8H2,1H3/t11?,13-,14?/m0/s1.
What are the key properties of (2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 317.37 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 134690565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).