4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

C32H31F2N5O2 — CID 135339829

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C32H31F2N5O2/c1-32(2,41)17-38-30-14-29(34)27(10-21(30)16-37-38)25-8-5-19(9-26(25)18-3-4-20(15-35)28(33)11-18)31(40)39-23-6-7-24(39)13-22(36)12-23/h3-5,8-11,14,16,22-24,41H,6-7,12-13,17,36H2,1-2H3
InChIKeyBNSQIOJWCBTDCR-UHFFFAOYSA-N
MW555.63 g/mol
LogP5.39
Rot. Bonds5

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339829) has the molecular formula C32H31F2N5O2 and a molecular weight of 555.63 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339829
Molecular FormulaC32H31F2N5O2
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C32H31F2N5O2/c1-32(2,41)17-38-30-14-29(34)27(10-21(30)16-37-38)25-8-5-19(9-26(25)18-3-4-20(15-35)28(33)11-18)31(40)39-23-6-7-24(39)13-22(36)12-23/h3-5,8-11,14,16,22-24,41H,6-7,12-13,17,36H2,1-2H3
InChIKeyBNSQIOJWCBTDCR-UHFFFAOYSA-N
XLogP5.39
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339829) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is BNSQIOJWCBTDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O2/c1-32(2,41)17-38-30-14-29(34)27(10-21(30)16-37-38)25-8-5-19(9-26(25)18-3-4-20(15-35)28(33)11-18)31(40)39-23-6-7-24(39)13-22(36)12-23/h3-5,8-11,14,16,22-24,41H,6-7,12-13,17,36H2,1-2H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 555.63 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).