1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one

C18H25FN6O — CID 133125539

IUPAC1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one
SMILESCCC[C@@H]1CN(C(=O)CCCn2nnc(-c3ccc(F)cc3)n2)C[C@H]1N
InChIInChI=1S/C18H25FN6O/c1-2-4-14-11-24(12-16(14)20)17(26)5-3-10-25-22-18(21-23-25)13-6-8-15(19)9-7-13/h6-9,14,16H,2-5,10-12,20H2,1H3/t14-,16-/m1/s1
InChIKeyMWYXQYSIOBGVED-GDBMZVCRSA-N
MW360.44 g/mol
LogP1.85
Rot. Bonds7

About 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one

1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one (PubChem CID 133125539) has the molecular formula C18H25FN6O and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one
PubChem CID133125539
Molecular FormulaC18H25FN6O
Molecular Weight360.44 g/mol
Exact Mass360.21
IUPAC Name1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one
SMILESCCC[C@@H]1CN(C(=O)CCCn2nnc(-c3ccc(F)cc3)n2)C[C@H]1N
InChIInChI=1S/C18H25FN6O/c1-2-4-14-11-24(12-16(14)20)17(26)5-3-10-25-22-18(21-23-25)13-6-8-15(19)9-7-13/h6-9,14,16H,2-5,10-12,20H2,1H3/t14-,16-/m1/s1
InChIKeyMWYXQYSIOBGVED-GDBMZVCRSA-N
XLogP1.85
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(4-fluorophenyl)tetrazol-2-yl]butanamide
CID 552573
4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one
CID 157019997
(1S,5R)-7-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 157019764
4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
CID 154800378
1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 133117520
1-[4-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119167482
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-piperidin-1-ylethanone
CID 744261
1-[(4S)-4-aminoazepan-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 95723061
(3R)-1-[4-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxamide
CID 95280291
4-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(4-methoxycyclohexyl)butanamide
CID 163318125
9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163319419
1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one
CID 86903022

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one (CID 133125539) is 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one is CCC[C@@H]1CN(C(=O)CCCn2nnc(-c3ccc(F)cc3)n2)C[C@H]1N.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one?
The InChIKey is MWYXQYSIOBGVED-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H25FN6O/c1-2-4-14-11-24(12-16(14)20)17(26)5-3-10-25-22-18(21-23-25)13-6-8-15(19)9-7-13/h6-9,14,16H,2-5,10-12,20H2,1H3/t14-,16-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one?
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one has a molecular weight of 360.44 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one is sourced from PubChem (CID 133125539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).