4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

C24H23F2N5O2 — CID 163604445

IUPAC4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3CCC[C@@H](N)C3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C24H23F2N5O2/c1-33-22-7-6-15(9-21(22)26)19-13-31(14-23(32)30-8-2-3-18(28)12-30)29-24(19)16-4-5-17(11-27)20(25)10-16/h4-7,9-10,13,18H,2-3,8,12,14,28H2,1H3/t18-/m1/s1
InChIKeyHANOTOLMLRWXPE-GOSISDBHSA-N
MW451.48 g/mol
LogP3.33
Rot. Bonds5

About 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 163604445) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID163604445
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3CCC[C@@H](N)C3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C24H23F2N5O2/c1-33-22-7-6-15(9-21(22)26)19-13-31(14-23(32)30-8-2-3-18(28)12-30)29-24(19)16-4-5-17(11-27)20(25)10-16/h4-7,9-10,13,18H,2-3,8,12,14,28H2,1H3/t18-/m1/s1
InChIKeyHANOTOLMLRWXPE-GOSISDBHSA-N
XLogP3.33
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 163604445) is 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is COc1ccc(-c2cn(CC(=O)N3CCC[C@@H](N)C3)nc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is HANOTOLMLRWXPE-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-33-22-7-6-15(9-21(22)26)19-13-31(14-23(32)30-8-2-3-18(28)12-30)29-24(19)16-4-5-17(11-27)20(25)10-16/h4-7,9-10,13,18H,2-3,8,12,14,28H2,1H3/t18-/m1/s1.
What are the key properties of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 451.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 163604445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).