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

C29H26F4N8O3 — CID 156837438

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C29H26F4N8O3/c1-16-7-26-34-10-19(11-41(26)36-16)18-3-4-23-21(8-18)22(17(2)42)13-38(23)14-27(43)40-12-20(30)9-24(40)28(44)35-25-5-6-39(37-25)15-29(31,32)33/h3-8,10-11,13,20,24H,9,12,14-15H2,1-2H3,(H,35,37,44)/t20-,24+/m1/s1
InChIKeyNPENSGGTMOMFIS-YKSBVNFPSA-N
MW610.57 g/mol
LogP4.20
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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 156837438) has the molecular formula C29H26F4N8O3 and a molecular weight of 610.57 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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID156837438
Molecular FormulaC29H26F4N8O3
Molecular Weight610.57 g/mol
Exact Mass610.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C29H26F4N8O3/c1-16-7-26-34-10-19(11-41(26)36-16)18-3-4-23-21(8-18)22(17(2)42)13-38(23)14-27(43)40-12-20(30)9-24(40)28(44)35-25-5-6-39(37-25)15-29(31,32)33/h3-8,10-11,13,20,24H,9,12,14-15H2,1-2H3,(H,35,37,44)/t20-,24+/m1/s1
InChIKeyNPENSGGTMOMFIS-YKSBVNFPSA-N
XLogP4.20
TPSA119.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 126642906
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide
CID 138626370
(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643446
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126654072
(2S,4R)-1-[2-[5-(2-aminopyrimidin-5-yl)-3-(1-hydroxyethyl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 126670595
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide
CID 144912301
methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate
CID 169052584
(2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 161131415
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide
CID 126654091
1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 168939109
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176786637
(2S,4R)-1-[2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643022

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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 156837438) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is NPENSGGTMOMFIS-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H26F4N8O3/c1-16-7-26-34-10-19(11-41(26)36-16)18-3-4-23-21(8-18)22(17(2)42)13-38(23)14-27(43)40-12-20(30)9-24(40)28(44)35-25-5-6-39(37-25)15-29(31,32)33/h3-8,10-11,13,20,24H,9,12,14-15H2,1-2H3,(H,35,37,44)/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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 610.57 g/mol, XLogP of 4.20, 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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156837438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).