4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

C29H26F3N5O2 — CID 137355326

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-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)c(F)c21
InChIInChI=1S/C29H26F3N5O2/c1-29(2,39)15-37-27-19(13-35-37)10-23(25(31)26(27)32)21-6-5-17(28(38)36-8-7-20(34)14-36)9-22(21)16-3-4-18(12-33)24(30)11-16/h3-6,9-11,13,20,39H,7-8,14-15,34H2,1-2H3/t20-/m0/s1
InChIKeyHFJAZWFUSMWSKL-FQEVSTJZSA-N
MW533.55 g/mol
LogP4.60
Rot. Bonds5

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 137355326) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID137355326
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-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)c(F)c21
InChIInChI=1S/C29H26F3N5O2/c1-29(2,39)15-37-27-19(13-35-37)10-23(25(31)26(27)32)21-6-5-17(28(38)36-8-7-20(34)14-36)9-22(21)16-3-4-18(12-33)24(30)11-16/h3-6,9-11,13,20,39H,7-8,14-15,34H2,1-2H3/t20-/m0/s1
InChIKeyHFJAZWFUSMWSKL-FQEVSTJZSA-N
XLogP4.60
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.60
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-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 137355326) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-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-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-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)c(F)c21.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is HFJAZWFUSMWSKL-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-29(2,39)15-37-27-19(13-35-37)10-23(25(31)26(27)32)21-6-5-17(28(38)36-8-7-20(34)14-36)9-22(21)16-3-4-18(12-33)24(30)11-16/h3-6,9-11,13,20,39H,7-8,14-15,34H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 533.55 g/mol, XLogP of 4.60, 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-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 137355326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).