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

C26H26FN5O2 — CID 147419486

IUPAC1-[(3S,4R)-4-(4-fluorophenoxy)-1-methylpyrrolidin-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]4CN(C)C[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C26H26FN5O2/c1-17-9-22(7-8-28-17)32-25-14-29-21(10-18(25)13-30-32)12-23(33)11-19-15-31(2)16-26(19)34-24-5-3-20(27)4-6-24/h3-10,13-14,19,26H,11-12,15-16H2,1-2H3/t19-,26-/m0/s1
InChIKeyDSEQKDHXFUQASY-SIBVEZHUSA-N
MW459.53 g/mol
LogP3.77
Rot. Bonds7

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

1-[(3S,4R)-4-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one (PubChem CID 147419486) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenoxy)-1-methylpyrrolidin-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)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one
PubChem CID147419486
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name1-[(3S,4R)-4-(4-fluorophenoxy)-1-methylpyrrolidin-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]4CN(C)C[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C26H26FN5O2/c1-17-9-22(7-8-28-17)32-25-14-29-21(10-18(25)13-30-32)12-23(33)11-19-15-31(2)16-26(19)34-24-5-3-20(27)4-6-24/h3-10,13-14,19,26H,11-12,15-16H2,1-2H3/t19-,26-/m0/s1
InChIKeyDSEQKDHXFUQASY-SIBVEZHUSA-N
XLogP3.77
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,4S)-1-methyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one
CID 160808802
1-[(3R,4R)-1-methyl-4-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one
CID 162138722
1-[(3R,4R)-1-methyl-4-(3-phenylpropyl)pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one
CID 158224666
N-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-2-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]acetamide
CID 161230175
1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-4-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 157061257
N-(1-methyl-4-phenylpyrrolidin-3-yl)-2-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]acetamide
CID 159211873
N-methyl-4-[4-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-oxobutyl]benzamide
CID 160656274
1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
CID 121416567
2-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-N-[(3S,4R)-1,2,2-trimethyl-4-(2-methylphenyl)pyrrolidin-3-yl]acetamide
CID 159397030
(4S)-5-(2-methoxyethoxy)-1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 158816453
(4S)-1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-5-morpholin-4-yl-4-phenylpentan-2-one
CID 152790741
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(1-pyridin-4-ylpyrazolo[3,4-c]pyridin-5-yl)acetamide
CID 147153289

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-fluorophenoxy)-1-methylpyrrolidin-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)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one (CID 147419486) is 1-[(3S,4R)-4-(4-fluorophenoxy)-1-methylpyrrolidin-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)-1-methylpyrrolidin-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)-1-methylpyrrolidin-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]4CN(C)C[C@@H]4Oc4ccc(F)cc4)ncc32)ccn1.
What is the InChIKey of 1-[(3S,4R)-4-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one?
The InChIKey is DSEQKDHXFUQASY-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-17-9-22(7-8-28-17)32-25-14-29-21(10-18(25)13-30-32)12-23(33)11-19-15-31(2)16-26(19)34-24-5-3-20(27)4-6-24/h3-10,13-14,19,26H,11-12,15-16H2,1-2H3/t19-,26-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one?
1-[(3S,4R)-4-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one has a molecular weight of 459.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one is sourced from PubChem (CID 147419486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).