4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile

C23H22FN5O2 — CID 138473539

IUPAC4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile
SMILESCOc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C23H22FN5O2/c1-31-22-9-8-18(11-19(22)24)29-21(16-6-4-15(13-25)5-7-16)12-20(27-29)23(30)28-10-2-3-17(26)14-28/h4-9,11-12,17H,2-3,10,14,26H2,1H3/t17-/m1/s1
InChIKeyYJLWOYXVHYHONO-QGZVFWFLSA-N
MW419.46 g/mol
LogP3.12
Rot. Bonds4

About 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile

4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile (PubChem CID 138473539) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile
PubChem CID138473539
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile
SMILESCOc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C23H22FN5O2/c1-31-22-9-8-18(11-19(22)24)29-21(16-6-4-15(13-25)5-7-16)12-20(27-29)23(30)28-10-2-3-17(26)14-28/h4-9,11-12,17H,2-3,10,14,26H2,1H3/t17-/m1/s1
InChIKeyYJLWOYXVHYHONO-QGZVFWFLSA-N
XLogP3.12
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile (CID 138473539) is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile is COc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(C#N)cc2)cc1F.
What is the InChIKey of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile?
The InChIKey is YJLWOYXVHYHONO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-31-22-9-8-18(11-19(22)24)29-21(16-6-4-15(13-25)5-7-16)12-20(27-29)23(30)28-10-2-3-17(26)14-28/h4-9,11-12,17H,2-3,10,14,26H2,1H3/t17-/m1/s1.
What are the key properties of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile?
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile has a molecular weight of 419.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 138473539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).