[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium

C21H22F2N7O2+ — CID 91895763

IUPAC[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)Nc1nn[nH]n1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H21F2N7O2/c22-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(19(31)25-21-26-28-29-27-21)18(24)20(32)30-10-9-16(23)11-30/h1-8,16-18H,9-11,24H2,(H2,25,26,27,28,29,31)/p+1/t16-,17-,18-/m0/s1
InChIKeyOGMHHLVQFWDCQQ-BZSNNMDCSA-O
MW442.45 g/mol
LogP0.91
Rot. Bonds6

About [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium

[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium (PubChem CID 91895763) has the molecular formula C21H22F2N7O2+ and a molecular weight of 442.45 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium
PubChem CID91895763
Molecular FormulaC21H22F2N7O2+
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Name[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)Nc1nn[nH]n1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H21F2N7O2/c22-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(19(31)25-21-26-28-29-27-21)18(24)20(32)30-10-9-16(23)11-30/h1-8,16-18H,9-11,24H2,(H2,25,26,27,28,29,31)/p+1/t16-,17-,18-/m0/s1
InChIKeyOGMHHLVQFWDCQQ-BZSNNMDCSA-O
XLogP0.91
TPSA131.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium (CID 91895763) is [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium is [NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)Nc1nn[nH]n1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium?
The InChIKey is OGMHHLVQFWDCQQ-BZSNNMDCSA-O. The full InChI is InChI=1S/C21H21F2N7O2/c22-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(19(31)25-21-26-28-29-27-21)18(24)20(32)30-10-9-16(23)11-30/h1-8,16-18H,9-11,24H2,(H2,25,26,27,28,29,31)/p+1/t16-,17-,18-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium?
[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium has a molecular weight of 442.45 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-4-(2H-tetrazol-5-ylamino)butan-2-yl]azanium is sourced from PubChem (CID 91895763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).