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

C21H23FN6O — CID 23645673

IUPAC(2S,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@H](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-AGRHKRQWSA-N
MW394.45 g/mol
LogP2.53
Rot. Bonds5

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

(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one (PubChem CID 23645673) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is (2S,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(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one
PubChem CID23645673
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name(2S,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@H](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-AGRHKRQWSA-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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Related Compounds

(5R)-2-butyl-5-cyclohexyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 53321879
SR-49498
CID 68617604
(3S)-3-{[(3S)-3-fluoropyrrolidin-1-yl]carbonyl}-7-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 23647139
(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(1H-1,2,3,4-tetrazol-5-yl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895758
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895785
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(1H-1,2,4-triazol-3-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895844
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895846
3-amino-3-methyl-N-[(2R)-1-oxo-4-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butan-2-yl]butanamide
CID 9936180
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797060
2-Butyl-5-cyclohexyl-5-methyl-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3,5-dihydro-imidazol-4-one
CID 9847539
isobutyl N-[(1S)-1-[(2S,4S)-4-cyclohexyl-2-[[(1S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 507644
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 9983867

Frequently Asked Questions

What is the IUPAC name of (2S,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 (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one (CID 23645673) is (2S,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 (2S,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 (2S,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@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,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-AGRHKRQWSA-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 (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one?
(2S,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 (2S,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 23645673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).