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

C26H31FN6O2 — CID 165138977

IUPAC(2S,4R)-1-[2-[5-(aminomethyl)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)c2ccccc2)cc1
InChIInChI=1S/C26H31FN6O2/c1-17(2)18-8-10-20(11-9-18)25(19-6-4-3-5-7-19)30-26(35)23-12-21(27)15-32(23)24(34)16-33-22(13-28)14-29-31-33/h3-11,14,17,21,23,25H,12-13,15-16,28H2,1-2H3,(H,30,35)/t21-,23+,25+/m1/s1
InChIKeyWNNMYRCDZARLOC-VTZPFEBOSA-N
MW478.57 g/mol
LogP2.70
Rot. Bonds8

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

(2S,4R)-1-[2-[5-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138977) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-(aminomethyl)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-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138977
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name(2S,4R)-1-[2-[5-(aminomethyl)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)c2ccccc2)cc1
InChIInChI=1S/C26H31FN6O2/c1-17(2)18-8-10-20(11-9-18)25(19-6-4-3-5-7-19)30-26(35)23-12-21(27)15-32(23)24(34)16-33-22(13-28)14-29-31-33/h3-11,14,17,21,23,25H,12-13,15-16,28H2,1-2H3,(H,30,35)/t21-,23+,25+/m1/s1
InChIKeyWNNMYRCDZARLOC-VTZPFEBOSA-N
XLogP2.70
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[5-(aminomethyl)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-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138977) is (2S,4R)-1-[2-[5-(aminomethyl)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-(aminomethyl)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-(aminomethyl)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)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-1-[2-[5-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is WNNMYRCDZARLOC-VTZPFEBOSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-17(2)18-8-10-20(11-9-18)25(19-6-4-3-5-7-19)30-26(35)23-12-21(27)15-32(23)24(34)16-33-22(13-28)14-29-31-33/h3-11,14,17,21,23,25H,12-13,15-16,28H2,1-2H3,(H,30,35)/t21-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[5-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[5-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[5-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).