(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]pyrrolidine-2-carboxamide

C27H29F4N7O3 — CID 126643052

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]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H29F4N7O3/c1-15(39)25-21-7-17(18-9-32-16(2)33-10-18)3-4-22(21)38(35-25)13-24(40)37-11-19(28)8-23(37)26(41)34-20-5-6-36(12-20)14-27(29,30)31/h3-4,7,9-10,19-20,23H,5-6,8,11-14H2,1-2H3,(H,34,41)/t19-,20?,23+/m1/s1
InChIKeyJJANSLSRFRFBIQ-HUJVSABWSA-N
MW575.57 g/mol
LogP2.70
Rot. Bonds7

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]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]pyrrolidine-2-carboxamide (PubChem CID 126643052) has the molecular formula C27H29F4N7O3 and a molecular weight of 575.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]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]pyrrolidine-2-carboxamide
PubChem CID126643052
Molecular FormulaC27H29F4N7O3
Molecular Weight575.57 g/mol
Exact Mass575.23
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]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H29F4N7O3/c1-15(39)25-21-7-17(18-9-32-16(2)33-10-18)3-4-22(21)38(35-25)13-24(40)37-11-19(28)8-23(37)26(41)34-20-5-6-36(12-20)14-27(29,30)31/h3-4,7,9-10,19-20,23H,5-6,8,11-14H2,1-2H3,(H,34,41)/t19-,20?,23+/m1/s1
InChIKeyJJANSLSRFRFBIQ-HUJVSABWSA-N
XLogP2.70
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]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]pyrrolidine-2-carboxamide (CID 126643052) 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]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]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]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(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]pyrrolidine-2-carboxamide?
The InChIKey is JJANSLSRFRFBIQ-HUJVSABWSA-N. The full InChI is InChI=1S/C27H29F4N7O3/c1-15(39)25-21-7-17(18-9-32-16(2)33-10-18)3-4-22(21)38(35-25)13-24(40)37-11-19(28)8-23(37)26(41)34-20-5-6-36(12-20)14-27(29,30)31/h3-4,7,9-10,19-20,23H,5-6,8,11-14H2,1-2H3,(H,34,41)/t19-,20?,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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]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]pyrrolidine-2-carboxamide has a molecular weight of 575.57 g/mol, XLogP of 2.70, 7 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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).