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

C26H32FN7O2 — CID 165139507

IUPAC(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(N(C)C)nn2)c2ccccc2)nc1
InChIInChI=1S/C26H32FN7O2/c1-17(2)19-10-11-21(28-13-19)25(18-8-6-5-7-9-18)29-26(36)22-12-20(27)14-34(22)24(35)16-33-15-23(30-31-33)32(3)4/h5-11,13,15,17,20,22,25H,12,14,16H2,1-4H3,(H,29,36)/t20-,22+,25+/m1/s1
InChIKeyFWULMSZHOBPPJD-KJWPAHLWSA-N
MW493.59 g/mol
LogP2.71
Rot. Bonds8

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

(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139507) has the molecular formula C26H32FN7O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139507
Molecular FormulaC26H32FN7O2
Molecular Weight493.59 g/mol
Exact Mass493.26
IUPAC Name(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(N(C)C)nn2)c2ccccc2)nc1
InChIInChI=1S/C26H32FN7O2/c1-17(2)19-10-11-21(28-13-19)25(18-8-6-5-7-9-18)29-26(36)22-12-20(27)14-34(22)24(35)16-33-15-23(30-31-33)32(3)4/h5-11,13,15,17,20,22,25H,12,14,16H2,1-4H3,(H,29,36)/t20-,22+,25+/m1/s1
InChIKeyFWULMSZHOBPPJD-KJWPAHLWSA-N
XLogP2.71
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 165139507) is (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(N(C)C)nn2)c2ccccc2)nc1.
What is the InChIKey of (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FWULMSZHOBPPJD-KJWPAHLWSA-N. The full InChI is InChI=1S/C26H32FN7O2/c1-17(2)19-10-11-21(28-13-19)25(18-8-6-5-7-9-18)29-26(36)22-12-20(27)14-34(22)24(35)16-33-15-23(30-31-33)32(3)4/h5-11,13,15,17,20,22,25H,12,14,16H2,1-4H3,(H,29,36)/t20-,22+,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).