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

C26H21F2N5O — CID 135339803

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C26H21F2N5O/c1-32-25-11-24(28)22(9-18(25)13-31-32)20-5-4-16(26(34)33-7-6-19(30)14-33)8-21(20)15-2-3-17(12-29)23(27)10-15/h2-5,8-11,13,19H,6-7,14,30H2,1H3/t19-/m0/s1
InChIKeyDHPFNMWVNZOVJD-IBGZPJMESA-N
MW457.48 g/mol
LogP4.23
Rot. Bonds3

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339803) has the molecular formula C26H21F2N5O and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339803
Molecular FormulaC26H21F2N5O
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C26H21F2N5O/c1-32-25-11-24(28)22(9-18(25)13-31-32)20-5-4-16(26(34)33-7-6-19(30)14-33)8-21(20)15-2-3-17(12-29)23(27)10-15/h2-5,8-11,13,19H,6-7,14,30H2,1H3/t19-/m0/s1
InChIKeyDHPFNMWVNZOVJD-IBGZPJMESA-N
XLogP4.23
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.23
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-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339803) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile is Cn1ncc2cc(-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-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is DHPFNMWVNZOVJD-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21F2N5O/c1-32-25-11-24(28)22(9-18(25)13-31-32)20-5-4-16(26(34)33-7-6-19(30)14-33)8-21(20)15-2-3-17(12-29)23(27)10-15/h2-5,8-11,13,19H,6-7,14,30H2,1H3/t19-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 457.48 g/mol, XLogP of 4.23, 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-(6-fluoro-1-methylindazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).