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

C28H35FN6O2 — CID 165139230

IUPAC(2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nncc2CN(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H35FN6O2/c1-19(2)20-10-12-22(13-11-20)27(21-8-6-5-7-9-21)31-28(37)25-14-23(29)16-34(25)26(36)18-35-24(15-30-32-35)17-33(3)4/h5-13,15,19,23,25,27H,14,16-18H2,1-4H3,(H,31,37)/t23-,25+,27+/m1/s1
InChIKeyNJJOLQOXRXBFKR-NIYJGHKDSA-N
MW506.63 g/mol
LogP3.31
Rot. Bonds9

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

(2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139230) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139230
Molecular FormulaC28H35FN6O2
Molecular Weight506.63 g/mol
Exact Mass506.28
IUPAC Name(2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nncc2CN(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H35FN6O2/c1-19(2)20-10-12-22(13-11-20)27(21-8-6-5-7-9-21)31-28(37)25-14-23(29)16-34(25)26(36)18-35-24(15-30-32-35)17-33(3)4/h5-13,15,19,23,25,27H,14,16-18H2,1-4H3,(H,31,37)/t23-,25+,27+/m1/s1
InChIKeyNJJOLQOXRXBFKR-NIYJGHKDSA-N
XLogP3.31
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139230) is (2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nncc2CN(C)C)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NJJOLQOXRXBFKR-NIYJGHKDSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-19(2)20-10-12-22(13-11-20)27(21-8-6-5-7-9-21)31-28(37)25-14-23(29)16-34(25)26(36)18-35-24(15-30-32-35)17-33(3)4/h5-13,15,19,23,25,27H,14,16-18H2,1-4H3,(H,31,37)/t23-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).