(1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C27H33FN6O3 — CID 153284198

IUPAC(1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1nc(N2C[C@@H]3C[C@H]2CO3)cc(-n2ncc3cc(C)c([C@H]4CCN(C5CCOC5)C[C@H]4F)cc32)n1
InChIInChI=1S/C27H33FN6O3/c1-16-7-17-11-29-34(26-10-25(30-27(31-26)35-2)33-12-20-8-19(33)15-37-20)24(17)9-22(16)21-3-5-32(13-23(21)28)18-4-6-36-14-18/h7,9-11,18-21,23H,3-6,8,12-15H2,1-2H3/t18?,19-,20-,21+,23+/m0/s1
InChIKeyRDTKWTJQJVIRNF-ZIYPIFQWSA-N
MW508.60 g/mol
LogP3.03
Rot. Bonds5

About (1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 153284198) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is (1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID153284198
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name(1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1nc(N2C[C@@H]3C[C@H]2CO3)cc(-n2ncc3cc(C)c([C@H]4CCN(C5CCOC5)C[C@H]4F)cc32)n1
InChIInChI=1S/C27H33FN6O3/c1-16-7-17-11-29-34(26-10-25(30-27(31-26)35-2)33-12-20-8-19(33)15-37-20)24(17)9-22(16)21-3-5-32(13-23(21)28)18-4-6-36-14-18/h7,9-11,18-21,23H,3-6,8,12-15H2,1-2H3/t18?,19-,20-,21+,23+/m0/s1
InChIKeyRDTKWTJQJVIRNF-ZIYPIFQWSA-N
XLogP3.03
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 153284198) is (1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is COc1nc(N2C[C@@H]3C[C@H]2CO3)cc(-n2ncc3cc(C)c([C@H]4CCN(C5CCOC5)C[C@H]4F)cc32)n1.
What is the InChIKey of (1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is RDTKWTJQJVIRNF-ZIYPIFQWSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-16-7-17-11-29-34(26-10-25(30-27(31-26)35-2)33-12-20-8-19(33)15-37-20)24(17)9-22(16)21-3-5-32(13-23(21)28)18-4-6-36-14-18/h7,9-11,18-21,23H,3-6,8,12-15H2,1-2H3/t18?,19-,20-,21+,23+/m0/s1.
What are the key properties of (1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 508.60 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 153284198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).