(3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C20H24FN5O — CID 172664924

IUPAC(3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(CCc3nc4ccc(F)cc4[nH]3)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C20H24FN5O/c21-15-2-3-16-17(10-15)24-20(23-16)4-7-25-11-13-8-18(26-6-1-5-22-26)19(27)9-14(13)12-25/h1-3,5-6,10,13-14,18-19,27H,4,7-9,11-12H2,(H,23,24)/t13-,14+,18-,19-/m1/s1
InChIKeyRPPPAOZVWWPLDU-GTYSZEQSSA-N
MW369.44 g/mol
LogP2.38
Rot. Bonds4

About (3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172664924) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172664924
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name(3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(CCc3nc4ccc(F)cc4[nH]3)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C20H24FN5O/c21-15-2-3-16-17(10-15)24-20(23-16)4-7-25-11-13-8-18(26-6-1-5-22-26)19(27)9-14(13)12-25/h1-3,5-6,10,13-14,18-19,27H,4,7-9,11-12H2,(H,23,24)/t13-,14+,18-,19-/m1/s1
InChIKeyRPPPAOZVWWPLDU-GTYSZEQSSA-N
XLogP2.38
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-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-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172664924) is (3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-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-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(CCc3nc4ccc(F)cc4[nH]3)C[C@H]2C[C@H]1n1cccn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is RPPPAOZVWWPLDU-GTYSZEQSSA-N. The full InChI is InChI=1S/C20H24FN5O/c21-15-2-3-16-17(10-15)24-20(23-16)4-7-25-11-13-8-18(26-6-1-5-22-26)19(27)9-14(13)12-25/h1-3,5-6,10,13-14,18-19,27H,4,7-9,11-12H2,(H,23,24)/t13-,14+,18-,19-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 369.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172664924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).