(3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C17H23FN6O — CID 172666796

IUPAC(3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN(C)c1nc(N2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)ncc1F
InChIInChI=1S/C17H23FN6O/c1-22(2)16-13(18)8-19-17(21-16)23-9-11-6-14(24-5-3-4-20-24)15(25)7-12(11)10-23/h3-5,8,11-12,14-15,25H,6-7,9-10H2,1-2H3/t11-,12+,14-,15-/m1/s1
InChIKeyORSCGCHUKGYIKO-AYRXBEOTSA-N
MW346.41 g/mol
LogP1.33
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172666796) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172666796
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name(3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN(C)c1nc(N2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)ncc1F
InChIInChI=1S/C17H23FN6O/c1-22(2)16-13(18)8-19-17(21-16)23-9-11-6-14(24-5-3-4-20-24)15(25)7-12(11)10-23/h3-5,8,11-12,14-15,25H,6-7,9-10H2,1-2H3/t11-,12+,14-,15-/m1/s1
InChIKeyORSCGCHUKGYIKO-AYRXBEOTSA-N
XLogP1.33
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-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-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172666796) is (3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-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-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CN(C)c1nc(N2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)ncc1F.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is ORSCGCHUKGYIKO-AYRXBEOTSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-22(2)16-13(18)8-19-17(21-16)23-9-11-6-14(24-5-3-4-20-24)15(25)7-12(11)10-23/h3-5,8,11-12,14-15,25H,6-7,9-10H2,1-2H3/t11-,12+,14-,15-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 346.41 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172666796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).