(3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one

C21H23FN6O — CID 67552998

IUPAC(3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one
SMILESC[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)C(N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H23FN6O/c1-13(19(23)21(29)28-10-9-18(22)12-28)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-24-26-27-25-20/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,24,25,26,27)/t13-,18-,19?/m0/s1
InChIKeyBCDMNHGZHZHNEL-SVZSNDTQSA-N
MW394.45 g/mol
LogP2.53
Rot. Bonds5

About (3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one

(3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one (PubChem CID 67552998) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is (3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one.

Molecular Properties

Compound Name(3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one
PubChem CID67552998
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name(3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one
SMILESC[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)C(N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H23FN6O/c1-13(19(23)21(29)28-10-9-18(22)12-28)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-24-26-27-25-20/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,24,25,26,27)/t13-,18-,19?/m0/s1
InChIKeyBCDMNHGZHZHNEL-SVZSNDTQSA-N
XLogP2.53
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one?
The IUPAC name of (3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one (CID 67552998) is (3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one.
What is the SMILES notation for (3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one?
The canonical SMILES for (3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one is C[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)C(N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one?
The InChIKey is BCDMNHGZHZHNEL-SVZSNDTQSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-13(19(23)21(29)28-10-9-18(22)12-28)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-24-26-27-25-20/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,24,25,26,27)/t13-,18-,19?/m0/s1.
What are the key properties of (3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one?
(3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one has a molecular weight of 394.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one is sourced from PubChem (CID 67552998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).