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

C27H30F2N4O2 — CID 165138732

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnn(C)c2)c2ccccc2)cc1F
InChIInChI=1S/C27H30F2N4O2/c1-17(2)22-10-9-20(12-23(22)29)26(19-7-5-4-6-8-19)31-27(35)24-13-21(28)16-33(24)25(34)11-18-14-30-32(3)15-18/h4-10,12,14-15,17,21,24,26H,11,13,16H2,1-3H3,(H,31,35)/t21-,24+,26+/m1/s1
InChIKeyVAHLTZMFIMRCMG-DSBYRVASSA-N
MW480.56 g/mol
LogP4.07
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138732) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138732
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnn(C)c2)c2ccccc2)cc1F
InChIInChI=1S/C27H30F2N4O2/c1-17(2)22-10-9-20(12-23(22)29)26(19-7-5-4-6-8-19)31-27(35)24-13-21(28)16-33(24)25(34)11-18-14-30-32(3)15-18/h4-10,12,14-15,17,21,24,26H,11,13,16H2,1-3H3,(H,31,35)/t21-,24+,26+/m1/s1
InChIKeyVAHLTZMFIMRCMG-DSBYRVASSA-N
XLogP4.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

CBP/p300-IN-5
CID 118956836
2-[4-(4-{(3s,4r)-4-(Dimethylamino)-1-[(2-Fluoro-6-Methylphenyl)methyl]pyrrolidin-3-Yl}phenyl)-1h-Pyrazol-1-Yl]acetamide
CID 124220775
N-cyclohexyl-2-(3-fluoro-N-(2-pyrazol-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 68056678
Spirohydantoin-21
CID 118957274
2-[4-[(1S,3S)-3-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide
CID 118957919
2-[4-[3-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide
CID 118957930
N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 118958176
2-[4-[3-fluoro-1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide
CID 134327298
Ipazilide
CID 60650
(5S)-5-{[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
CID 16190975
N-(3,4-difluorobenzyl)-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
CID 16191462
N-ethyl-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
CID 16191808

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138732) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnn(C)c2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is VAHLTZMFIMRCMG-DSBYRVASSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-17(2)22-10-9-20(12-23(22)29)26(19-7-5-4-6-8-19)31-27(35)24-13-21(28)16-33(24)25(34)11-18-14-30-32(3)15-18/h4-10,12,14-15,17,21,24,26H,11,13,16H2,1-3H3,(H,31,35)/t21-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 480.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).