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

C28H31F4N7O3 — CID 126623593

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H31F4N7O3/c1-16(40)26-22-7-19(20-10-33-17(2)34-11-20)3-4-23(22)39(36-26)14-25(41)38-13-21(29)8-24(38)27(42)35-9-18-5-6-37(12-18)15-28(30,31)32/h3-4,7,10-11,18,21,24H,5-6,8-9,12-15H2,1-2H3,(H,35,42)/t18?,21-,24+/m1/s1
InChIKeyNKAXARHKZYMOHI-UJJNXARTSA-N
MW589.59 g/mol
LogP2.94
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126623593) has the molecular formula C28H31F4N7O3 and a molecular weight of 589.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID126623593
Molecular FormulaC28H31F4N7O3
Molecular Weight589.59 g/mol
Exact Mass589.24
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H31F4N7O3/c1-16(40)26-22-7-19(20-10-33-17(2)34-11-20)3-4-23(22)39(36-26)14-25(41)38-13-21(29)8-24(38)27(42)35-9-18-5-6-37(12-18)15-28(30,31)32/h3-4,7,10-11,18,21,24H,5-6,8-9,12-15H2,1-2H3,(H,35,42)/t18?,21-,24+/m1/s1
InChIKeyNKAXARHKZYMOHI-UJJNXARTSA-N
XLogP2.94
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.59
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide (CID 126623593) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC2CCN(CC(F)(F)F)C2)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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NKAXARHKZYMOHI-UJJNXARTSA-N. The full InChI is InChI=1S/C28H31F4N7O3/c1-16(40)26-22-7-19(20-10-33-17(2)34-11-20)3-4-23(22)39(36-26)14-25(41)38-13-21(29)8-24(38)27(42)35-9-18-5-6-37(12-18)15-28(30,31)32/h3-4,7,10-11,18,21,24H,5-6,8-9,12-15H2,1-2H3,(H,35,42)/t18?,21-,24+/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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 589.59 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).