(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide

C30H25F4N7O4 — CID 126623187

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C30H25F4N7O4/c1-16-8-26-35-11-19(12-41(26)38-16)18-6-7-23-21(9-18)22(17(2)42)14-39(23)15-28(43)40-13-20(31)10-24(40)29(44)37-25-4-3-5-27(36-25)45-30(32,33)34/h3-9,11-12,14,20,24H,10,13,15H2,1-2H3,(H,36,37,44)/t20-,24+/m1/s1
InChIKeyYBLZCECQPJHBBL-YKSBVNFPSA-N
MW623.57 g/mol
LogP4.73
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 126623187) has the molecular formula C30H25F4N7O4 and a molecular weight of 623.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID126623187
Molecular FormulaC30H25F4N7O4
Molecular Weight623.57 g/mol
Exact Mass623.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C30H25F4N7O4/c1-16-8-26-35-11-19(12-41(26)38-16)18-6-7-23-21(9-18)22(17(2)42)14-39(23)15-28(43)40-13-20(31)10-24(40)29(44)37-25-4-3-5-27(36-25)45-30(32,33)34/h3-9,11-12,14,20,24H,10,13,15H2,1-2H3,(H,36,37,44)/t20-,24+/m1/s1
InChIKeyYBLZCECQPJHBBL-YKSBVNFPSA-N
XLogP4.73
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 126623187) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is YBLZCECQPJHBBL-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H25F4N7O4/c1-16-8-26-35-11-19(12-41(26)38-16)18-6-7-23-21(9-18)22(17(2)42)14-39(23)15-28(43)40-13-20(31)10-24(40)29(44)37-25-4-3-5-27(36-25)45-30(32,33)34/h3-9,11-12,14,20,24H,10,13,15H2,1-2H3,(H,36,37,44)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 623.57 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).