2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone

C31H26F2N6O — CID 59200566

IUPAC2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone
SMILESO=C(C(Nc1ccccc1F)c1ccc(-c2ccc(-c3nn[nH]n3)cc2)cc1)N1CCC[C@H]1c1ccccc1F
InChIInChI=1S/C31H26F2N6O/c32-25-7-2-1-6-24(25)28-10-5-19-39(28)31(40)29(34-27-9-4-3-8-26(27)33)22-15-11-20(12-16-22)21-13-17-23(18-14-21)30-35-37-38-36-30/h1-4,6-9,11-18,28-29,34H,5,10,19H2,(H,35,36,37,38)/t28-,29?/m0/s1
InChIKeyQONSDCKUZUKPAB-XLTVJXRZSA-N
MW536.59 g/mol
LogP6.33
Rot. Bonds7

About 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone

2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone (PubChem CID 59200566) has the molecular formula C31H26F2N6O and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone
PubChem CID59200566
Molecular FormulaC31H26F2N6O
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Name2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone
SMILESO=C(C(Nc1ccccc1F)c1ccc(-c2ccc(-c3nn[nH]n3)cc2)cc1)N1CCC[C@H]1c1ccccc1F
InChIInChI=1S/C31H26F2N6O/c32-25-7-2-1-6-24(25)28-10-5-19-39(28)31(40)29(34-27-9-4-3-8-26(27)33)22-15-11-20(12-16-22)21-13-17-23(18-14-21)30-35-37-38-36-30/h1-4,6-9,11-18,28-29,34H,5,10,19H2,(H,35,36,37,38)/t28-,29?/m0/s1
InChIKeyQONSDCKUZUKPAB-XLTVJXRZSA-N
XLogP6.33
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone?
The IUPAC name of 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone (CID 59200566) is 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone.
What is the SMILES notation for 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone?
The canonical SMILES for 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone is O=C(C(Nc1ccccc1F)c1ccc(-c2ccc(-c3nn[nH]n3)cc2)cc1)N1CCC[C@H]1c1ccccc1F.
What is the InChIKey of 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone?
The InChIKey is QONSDCKUZUKPAB-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H26F2N6O/c32-25-7-2-1-6-24(25)28-10-5-19-39(28)31(40)29(34-27-9-4-3-8-26(27)33)22-15-11-20(12-16-22)21-13-17-23(18-14-21)30-35-37-38-36-30/h1-4,6-9,11-18,28-29,34H,5,10,19H2,(H,35,36,37,38)/t28-,29?/m0/s1.
What are the key properties of 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone?
2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone has a molecular weight of 536.59 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone is sourced from PubChem (CID 59200566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).