(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide

C24H27FN6O2 — CID 167188099

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2nn[nH]n2)c2ccccc2)cc1
InChIInChI=1S/C24H27FN6O2/c1-15(2)16-8-10-18(11-9-16)23(17-6-4-3-5-7-17)26-24(33)20-12-19(25)14-31(20)22(32)13-21-27-29-30-28-21/h3-11,15,19-20,23H,12-14H2,1-2H3,(H,26,33)(H,27,28,29,30)/t19-,20+,23+/m1/s1
InChIKeyMVXIFZVTLKYMFC-QTEQDKRBSA-N
MW450.52 g/mol
LogP2.71
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 167188099) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID167188099
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2nn[nH]n2)c2ccccc2)cc1
InChIInChI=1S/C24H27FN6O2/c1-15(2)16-8-10-18(11-9-16)23(17-6-4-3-5-7-17)26-24(33)20-12-19(25)14-31(20)22(32)13-21-27-29-30-28-21/h3-11,15,19-20,23H,12-14H2,1-2H3,(H,26,33)(H,27,28,29,30)/t19-,20+,23+/m1/s1
InChIKeyMVXIFZVTLKYMFC-QTEQDKRBSA-N
XLogP2.71
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-1-one (12)
CID 23645673
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-1,2,3,4-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
(3S)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(1H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-N-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 3010529
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 9983867
N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide
CID 155545102
2-butyl-5,5-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidin-4-one
CID 164616479

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide (CID 167188099) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2nn[nH]n2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is MVXIFZVTLKYMFC-QTEQDKRBSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-15(2)16-8-10-18(11-9-16)23(17-6-4-3-5-7-17)26-24(33)20-12-19(25)14-31(20)22(32)13-21-27-29-30-28-21/h3-11,15,19-20,23H,12-14H2,1-2H3,(H,26,33)(H,27,28,29,30)/t19-,20+,23+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).