(3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one

C24H30FN5O2 — CID 157497975

IUPAC(3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCC(C)(F)CC3)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C24H30FN5O2/c1-15(16-4-5-19(31)10-16)32-23-20-14-29(3)28-22(20)11-21(27-23)17-12-26-30(13-17)18-6-8-24(2,25)9-7-18/h11-16,18H,4-10H2,1-3H3/t15-,16+,18?,24?/m1/s1
InChIKeyDVLKWARCFHWFKZ-PECIDCAKSA-N
MW439.54 g/mol
LogP4.81
Rot. Bonds5

About (3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 157497975) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID157497975
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name(3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCC(C)(F)CC3)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C24H30FN5O2/c1-15(16-4-5-19(31)10-16)32-23-20-14-29(3)28-22(20)11-21(27-23)17-12-26-30(13-17)18-6-8-24(2,25)9-7-18/h11-16,18H,4-10H2,1-3H3/t15-,16+,18?,24?/m1/s1
InChIKeyDVLKWARCFHWFKZ-PECIDCAKSA-N
XLogP4.81
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1H-Pyrazolo[4,3-c]pyridine, 4-(cyclohexyloxy)-3-[(1E)-2-(1-Methyl-1H-pyrazol-4-yl)ethenyl]-
CID 56943105
(4R)-4-((1R)-1-(6-(1-tert-butylpyrazol-4-yl)-2-methyl-pyrazolo(4,3-c)pyridin-4-yl)oxyethyl)pyrrolidin-2-one
CID 118386410
3-(1-cyclopentylpyrazol-4-yl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 66827038
US9914735, Example 10
CID 118386426
4-cyclohexyloxy-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridine
CID 155516974
US9914735, Example 60
CID 118401285
US9914735, Example 51
CID 118401290
US9914735, Example 15
CID 118401303
US9914735, Example 61
CID 122498425
US10947243, Example 83
CID 134336016
4-Ethoxy-1-(oxan-4-yl)-6-phenylpyrazolo[4,3-c]pyridine
CID 175944907
US9914735, Example 82
CID 118386408

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (CID 157497975) is (3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1nc(-c2cnn(C3CCC(C)(F)CC3)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is DVLKWARCFHWFKZ-PECIDCAKSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-15(16-4-5-19(31)10-16)32-23-20-14-29(3)28-22(20)11-21(27-23)17-12-26-30(13-17)18-6-8-24(2,25)9-7-18/h11-16,18H,4-10H2,1-3H3/t15-,16+,18?,24?/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 439.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 157497975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).