4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one

C24H30FN5O — CID 95834416

IUPAC4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)Nc1n[nH]c2nc([C@@H]3CCCN(C(=O)CCCc4ccc(F)cc4)C3)ccc12
InChIInChI=1S/C24H30FN5O/c1-16(2)26-23-20-12-13-21(27-24(20)29-28-23)18-6-4-14-30(15-18)22(31)7-3-5-17-8-10-19(25)11-9-17/h8-13,16,18H,3-7,14-15H2,1-2H3,(H2,26,27,28,29)/t18-/m1/s1
InChIKeyQOHWJWYZINLREZ-GOSISDBHSA-N
MW423.54 g/mol
LogP4.65
Rot. Bonds7

About 4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one

4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one (PubChem CID 95834416) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one
PubChem CID95834416
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)Nc1n[nH]c2nc([C@@H]3CCCN(C(=O)CCCc4ccc(F)cc4)C3)ccc12
InChIInChI=1S/C24H30FN5O/c1-16(2)26-23-20-12-13-21(27-24(20)29-28-23)18-6-4-14-30(15-18)22(31)7-3-5-17-8-10-19(25)11-9-17/h8-13,16,18H,3-7,14-15H2,1-2H3,(H2,26,27,28,29)/t18-/m1/s1
InChIKeyQOHWJWYZINLREZ-GOSISDBHSA-N
XLogP4.65
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dimethylphenoxy)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
CID 92630632
2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
CID 92630778
1-[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 127251246
7-[(3S)-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 92630847
3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95838020
[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 127251268
1-[3-[3-[(6-methyl-2-pyridinyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 155983950
1-[(3S)-3-(4,8-dimethyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 92622635
7-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 110264732
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
2-cyclopentyl-1-[3-[3-[(2-methoxyphenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
CID 110264567
[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 127251228

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one (CID 95834416) is 4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one is CC(C)Nc1n[nH]c2nc([C@@H]3CCCN(C(=O)CCCc4ccc(F)cc4)C3)ccc12.
What is the InChIKey of 4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one?
The InChIKey is QOHWJWYZINLREZ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-16(2)26-23-20-12-13-21(27-24(20)29-28-23)18-6-4-14-30(15-18)22(31)7-3-5-17-8-10-19(25)11-9-17/h8-13,16,18H,3-7,14-15H2,1-2H3,(H2,26,27,28,29)/t18-/m1/s1.
What are the key properties of 4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one?
4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one has a molecular weight of 423.54 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[(3R)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95834416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).