(3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C16H18ClFN4O — CID 172658349

IUPAC(3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3ncc(Cl)cc3F)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C16H18ClFN4O/c17-12-6-13(18)16(19-7-12)21-8-10-4-14(22-3-1-2-20-22)15(23)5-11(10)9-21/h1-3,6-7,10-11,14-15,23H,4-5,8-9H2/t10-,11+,14-,15-/m1/s1
InChIKeyFVCUXFVBBUKJFH-BAESOJJISA-N
MW336.80 g/mol
LogP2.52
Rot. Bonds2

About (3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172658349) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172658349
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name(3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3ncc(Cl)cc3F)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C16H18ClFN4O/c17-12-6-13(18)16(19-7-12)21-8-10-4-14(22-3-1-2-20-22)15(23)5-11(10)9-21/h1-3,6-7,10-11,14-15,23H,4-5,8-9H2/t10-,11+,14-,15-/m1/s1
InChIKeyFVCUXFVBBUKJFH-BAESOJJISA-N
XLogP2.52
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172658349) is (3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(c3ncc(Cl)cc3F)C[C@H]2C[C@H]1n1cccn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is FVCUXFVBBUKJFH-BAESOJJISA-N. The full InChI is InChI=1S/C16H18ClFN4O/c17-12-6-13(18)16(19-7-12)21-8-10-4-14(22-3-1-2-20-22)15(23)5-11(10)9-21/h1-3,6-7,10-11,14-15,23H,4-5,8-9H2/t10-,11+,14-,15-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 336.80 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172658349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).