1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one

C25H24FN5O2 — CID 146993775

IUPAC1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one
SMILESCc1cc(-n2ncc3cc(CC(=O)C[C@H]4CNC[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C25H24FN5O2/c1-16-8-21(6-7-28-16)31-24-14-29-20(9-17(24)13-30-31)11-22(32)10-18-12-27-15-25(18)33-23-4-2-19(26)3-5-23/h2-9,13-14,18,25,27H,10-12,15H2,1H3/t18-,25-/m0/s1
InChIKeyAQRURXARFBNALU-BVZFJXPGSA-N
MW445.50 g/mol
LogP3.43
Rot. Bonds7

About 1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one

1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one (PubChem CID 146993775) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one
PubChem CID146993775
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one
SMILESCc1cc(-n2ncc3cc(CC(=O)C[C@H]4CNC[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C25H24FN5O2/c1-16-8-21(6-7-28-16)31-24-14-29-20(9-17(24)13-30-31)11-22(32)10-18-12-27-15-25(18)33-23-4-2-19(26)3-5-23/h2-9,13-14,18,25,27H,10-12,15H2,1H3/t18-,25-/m0/s1
InChIKeyAQRURXARFBNALU-BVZFJXPGSA-N
XLogP3.43
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one?
The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one (CID 146993775) is 1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one.
What is the SMILES notation for 1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one?
The canonical SMILES for 1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one is Cc1cc(-n2ncc3cc(CC(=O)C[C@H]4CNC[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1.
What is the InChIKey of 1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one?
The InChIKey is AQRURXARFBNALU-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-16-8-21(6-7-28-16)31-24-14-29-20(9-17(24)13-30-31)11-22(32)10-18-12-27-15-25(18)33-23-4-2-19(26)3-5-23/h2-9,13-14,18,25,27H,10-12,15H2,1H3/t18-,25-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one?
1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one has a molecular weight of 445.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one is sourced from PubChem (CID 146993775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).