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

C29H27F2N5O2 — CID 135339825

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C29H27F2N5O2/c1-29(2,38)16-36-27-12-26(31)24(10-20(27)14-34-36)22-6-5-18(28(37)35-8-7-21(33)15-35)9-23(22)17-3-4-19(13-32)25(30)11-17/h3-6,9-12,14,21,38H,7-8,15-16,33H2,1-2H3/t21-/m0/s1
InChIKeyUBFJIQCXBYUHEJ-NRFANRHFSA-N
MW515.56 g/mol
LogP4.46
Rot. Bonds5

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339825) has the molecular formula C29H27F2N5O2 and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339825
Molecular FormulaC29H27F2N5O2
Molecular Weight515.56 g/mol
Exact Mass515.21
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C29H27F2N5O2/c1-29(2,38)16-36-27-12-26(31)24(10-20(27)14-34-36)22-6-5-18(28(37)35-8-7-21(33)15-35)9-23(22)17-3-4-19(13-32)25(30)11-17/h3-6,9-12,14,21,38H,7-8,15-16,33H2,1-2H3/t21-/m0/s1
InChIKeyUBFJIQCXBYUHEJ-NRFANRHFSA-N
XLogP4.46
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339825) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)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-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is UBFJIQCXBYUHEJ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27F2N5O2/c1-29(2,38)16-36-27-12-26(31)24(10-20(27)14-34-36)22-6-5-18(28(37)35-8-7-21(33)15-35)9-23(22)17-3-4-19(13-32)25(30)11-17/h3-6,9-12,14,21,38H,7-8,15-16,33H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 515.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 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-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).