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

C29H26F2N4O3 — CID 135339381

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cc1noc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc12
InChIInChI=1S/C29H26F2N4O3/c1-29(2,37)13-26-23-11-25(31)22(12-27(23)38-34-26)20-6-5-17(28(36)35-8-7-19(33)15-35)9-21(20)16-3-4-18(14-32)24(30)10-16/h3-6,9-12,19,37H,7-8,13,15,33H2,1-2H3/t19-/m0/s1
InChIKeyDVPSLDKSJANTDX-IBGZPJMESA-N
MW516.55 g/mol
LogP4.80
Rot. Bonds5

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339381) has the molecular formula C29H26F2N4O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339381
Molecular FormulaC29H26F2N4O3
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cc1noc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc12
InChIInChI=1S/C29H26F2N4O3/c1-29(2,37)13-26-23-11-25(31)22(12-27(23)38-34-26)20-6-5-17(28(36)35-8-7-19(33)15-35)9-21(20)16-3-4-18(14-32)24(30)10-16/h3-6,9-12,19,37H,7-8,13,15,33H2,1-2H3/t19-/m0/s1
InChIKeyDVPSLDKSJANTDX-IBGZPJMESA-N
XLogP4.80
TPSA116.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.80
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-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile (CID 135339381) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cc1noc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc12.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is DVPSLDKSJANTDX-IBGZPJMESA-N. The full InChI is InChI=1S/C29H26F2N4O3/c1-29(2,37)13-26-23-11-25(31)22(12-27(23)38-34-26)20-6-5-17(28(36)35-8-7-19(33)15-35)9-21(20)16-3-4-18(14-32)24(30)10-16/h3-6,9-12,19,37H,7-8,13,15,33H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 516.55 g/mol, XLogP of 4.80, 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-[5-fluoro-3-(2-hydroxy-2-methylpropyl)-1,2-benzoxazol-6-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).