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

C26H22FN5O — CID 135339643

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C26H22FN5O/c1-31-25-7-5-16(10-20(25)14-30-31)22-6-4-18(26(33)32-9-8-21(29)15-32)11-23(22)17-2-3-19(13-28)24(27)12-17/h2-7,10-12,14,21H,8-9,15,29H2,1H3/t21-/m0/s1
InChIKeyJDJBUIUBTPDMBN-NRFANRHFSA-N
MW439.49 g/mol
LogP4.09
Rot. Bonds3

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339643) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339643
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C26H22FN5O/c1-31-25-7-5-16(10-20(25)14-30-31)22-6-4-18(26(33)32-9-8-21(29)15-32)11-23(22)17-2-3-19(13-28)24(27)12-17/h2-7,10-12,14,21H,8-9,15,29H2,1H3/t21-/m0/s1
InChIKeyJDJBUIUBTPDMBN-NRFANRHFSA-N
XLogP4.09
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339643) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile is Cn1ncc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is JDJBUIUBTPDMBN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-31-25-7-5-16(10-20(25)14-30-31)22-6-4-18(26(33)32-9-8-21(29)15-32)11-23(22)17-2-3-19(13-28)24(27)12-17/h2-7,10-12,14,21H,8-9,15,29H2,1H3/t21-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 439.49 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).