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

C23H21F2N5O2 — CID 166611544

IUPAC4-[1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3CC[C@@H](N)C3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-32-21-5-4-14(8-20(21)25)18-12-30(13-22(31)29-7-6-17(27)11-29)28-23(18)15-2-3-16(10-26)19(24)9-15/h2-5,8-9,12,17H,6-7,11,13,27H2,1H3/t17-/m1/s1
InChIKeyHQAXWEXSWWTHPU-QGZVFWFLSA-N
MW437.45 g/mol
LogP2.94
Rot. Bonds5

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

4-[1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 166611544) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-[1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID166611544
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name4-[1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3CC[C@@H](N)C3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-32-21-5-4-14(8-20(21)25)18-12-30(13-22(31)29-7-6-17(27)11-29)28-23(18)15-2-3-16(10-26)19(24)9-15/h2-5,8-9,12,17H,6-7,11,13,27H2,1H3/t17-/m1/s1
InChIKeyHQAXWEXSWWTHPU-QGZVFWFLSA-N
XLogP2.94
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.94
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-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 166611544) is 4-[1-[2-[(3R)-3-aminopyrrolidin-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-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is COc1ccc(-c2cn(CC(=O)N3CC[C@@H](N)C3)nc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 4-[1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is HQAXWEXSWWTHPU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-32-21-5-4-14(8-20(21)25)18-12-30(13-22(31)29-7-6-17(27)11-29)28-23(18)15-2-3-16(10-26)19(24)9-15/h2-5,8-9,12,17H,6-7,11,13,27H2,1H3/t17-/m1/s1.
What are the key properties of 4-[1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
4-[1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 437.45 g/mol, XLogP of 2.94, 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-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166611544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).