(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide

C29H27F4N7O4 — CID 126623379

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(OCC(F)(F)F)ccc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H27F4N7O4/c1-15-4-7-24(44-14-29(31,32)33)36-27(15)37-28(43)23-9-20(30)12-39(23)25(42)13-40-22-6-5-18(19-10-34-17(3)35-11-19)8-21(22)26(38-40)16(2)41/h4-8,10-11,20,23H,9,12-14H2,1-3H3,(H,36,37,43)/t20-,23+/m1/s1
InChIKeyPQDKCODCXLRASG-OFNKIYASSA-N
MW613.57 g/mol
LogP4.23
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 126623379) has the molecular formula C29H27F4N7O4 and a molecular weight of 613.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID126623379
Molecular FormulaC29H27F4N7O4
Molecular Weight613.57 g/mol
Exact Mass613.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(OCC(F)(F)F)ccc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H27F4N7O4/c1-15-4-7-24(44-14-29(31,32)33)36-27(15)37-28(43)23-9-20(30)12-39(23)25(42)13-40-22-6-5-18(19-10-34-17(3)35-11-19)8-21(22)26(38-40)16(2)41/h4-8,10-11,20,23H,9,12-14H2,1-3H3,(H,36,37,43)/t20-,23+/m1/s1
InChIKeyPQDKCODCXLRASG-OFNKIYASSA-N
XLogP4.23
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.57
LogP ≤ 54.23
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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 126623379) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(OCC(F)(F)F)ccc2C)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is PQDKCODCXLRASG-OFNKIYASSA-N. The full InChI is InChI=1S/C29H27F4N7O4/c1-15-4-7-24(44-14-29(31,32)33)36-27(15)37-28(43)23-9-20(30)12-39(23)25(42)13-40-22-6-5-18(19-10-34-17(3)35-11-19)8-21(22)26(38-40)16(2)41/h4-8,10-11,20,23H,9,12-14H2,1-3H3,(H,36,37,43)/t20-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 613.57 g/mol, XLogP of 4.23, 8 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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[3-methyl-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).