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

C27H32F2N6O2 — CID 165139707

IUPAC(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(N(C)C)nn2)c2ccccc2)cc1F
InChIInChI=1S/C27H32F2N6O2/c1-17(2)21-11-10-19(12-22(21)29)26(18-8-6-5-7-9-18)30-27(37)23-13-20(28)14-35(23)25(36)16-34-15-24(31-32-34)33(3)4/h5-12,15,17,20,23,26H,13-14,16H2,1-4H3,(H,30,37)/t20-,23+,26+/m1/s1
InChIKeyDFEPVXLMBBSWQA-SEIBCYHCSA-N
MW510.59 g/mol
LogP3.45
Rot. Bonds8

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

(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139707) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165139707
Molecular FormulaC27H32F2N6O2
Molecular Weight510.59 g/mol
Exact Mass510.26
IUPAC Name(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(N(C)C)nn2)c2ccccc2)cc1F
InChIInChI=1S/C27H32F2N6O2/c1-17(2)21-11-10-19(12-22(21)29)26(18-8-6-5-7-9-18)30-27(37)23-13-20(28)14-35(23)25(36)16-34-15-24(31-32-34)33(3)4/h5-12,15,17,20,23,26H,13-14,16H2,1-4H3,(H,30,37)/t20-,23+,26+/m1/s1
InChIKeyDFEPVXLMBBSWQA-SEIBCYHCSA-N
XLogP3.45
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165139707) is (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]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)cc1F.
What is the InChIKey of (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is DFEPVXLMBBSWQA-SEIBCYHCSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-17(2)21-11-10-19(12-22(21)29)26(18-8-6-5-7-9-18)30-27(37)23-13-20(28)14-35(23)25(36)16-34-15-24(31-32-34)33(3)4/h5-12,15,17,20,23,26H,13-14,16H2,1-4H3,(H,30,37)/t20-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).