(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide

C24H26F2N6O2 — CID 165138674

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-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)cc1F
InChIInChI=1S/C24H26F2N6O2/c1-14(2)18-9-8-16(10-19(18)26)23(15-6-4-3-5-7-15)27-24(34)20-11-17(25)13-32(20)22(33)12-21-28-30-31-29-21/h3-10,14,17,20,23H,11-13H2,1-2H3,(H,27,34)(H,28,29,30,31)/t17-,20+,23+/m1/s1
InChIKeyJVMMDNTWFSQRNG-MONBJTKQSA-N
MW468.51 g/mol
LogP2.85
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138674) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138674
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-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)cc1F
InChIInChI=1S/C24H26F2N6O2/c1-14(2)18-9-8-16(10-19(18)26)23(15-6-4-3-5-7-15)27-24(34)20-11-17(25)13-32(20)22(33)12-21-28-30-31-29-21/h3-10,14,17,20,23H,11-13H2,1-2H3,(H,27,34)(H,28,29,30,31)/t17-,20+,23+/m1/s1
InChIKeyJVMMDNTWFSQRNG-MONBJTKQSA-N
XLogP2.85
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide with MolForge

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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
(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
(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
Pentanoic acid ((S)-1-carbamoyl-2-methyl-propyl)-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amide
CID 44341922
(S,E)-N-Methyl-1-(3-(2-((5-methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)acryloyl)pyrrolidine-2-carboxamide
CID 90646668
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139112
(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139877
(2S,4R)-4-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139946
(2S,4R)-N-[(4-cyclopropyl-3-fluoro-5-methylphenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140116

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138674) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-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)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is JVMMDNTWFSQRNG-MONBJTKQSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-14(2)18-9-8-16(10-19(18)26)23(15-6-4-3-5-7-15)27-24(34)20-11-17(25)13-32(20)22(33)12-21-28-30-31-29-21/h3-10,14,17,20,23H,11-13H2,1-2H3,(H,27,34)(H,28,29,30,31)/t17-,20+,23+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 2.85, 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)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).