4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile

C25H20F2N6O — CID 135339484

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C25H20F2N6O/c1-32-24-11-22(27)20(10-23(24)30-31-32)18-5-4-15(25(34)33-7-6-17(29)13-33)8-19(18)14-2-3-16(12-28)21(26)9-14/h2-5,8-11,17H,6-7,13,29H2,1H3/t17-/m0/s1
InChIKeyFOPYHOPLBOFBHW-KRWDZBQOSA-N
MW458.47 g/mol
LogP3.63
Rot. Bonds3

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339484) has the molecular formula C25H20F2N6O and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339484
Molecular FormulaC25H20F2N6O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C25H20F2N6O/c1-32-24-11-22(27)20(10-23(24)30-31-32)18-5-4-15(25(34)33-7-6-17(29)13-33)8-19(18)14-2-3-16(12-28)21(26)9-14/h2-5,8-11,17H,6-7,13,29H2,1H3/t17-/m0/s1
InChIKeyFOPYHOPLBOFBHW-KRWDZBQOSA-N
XLogP3.63
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

MK-5435
CID 15985251
US10723742, Example 239
CID 135339355
US10723742, Example 254
CID 135339361
US10723742, Example 262
CID 135339367
US10723742, Example 161
CID 135339371
US10723742, Example 169
CID 135339378
US10723742, Example 256
CID 135339379
US10723742, Example 246
CID 135339384
US10723742, Example 220
CID 135339386
US10723742, Example 216
CID 135339391
US10723742, Example 258
CID 135339400
US10723742, Example 209
CID 135339405

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339484) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile is Cn1nnc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is FOPYHOPLBOFBHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20F2N6O/c1-32-24-11-22(27)20(10-23(24)30-31-32)18-5-4-15(25(34)33-7-6-17(29)13-33)8-19(18)14-2-3-16(12-28)21(26)9-14/h2-5,8-11,17H,6-7,13,29H2,1H3/t17-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 458.47 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).