6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one

C27H30F3N7O3 — CID 122620417

IUPAC6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cn(CCO)cc5C(F)(F)F)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C27H30F3N7O3/c1-17-13-35(6-7-36(17)18(2)39)26-31-11-20(12-32-26)19-4-5-22-24(10-19)37(33(3)25(22)40)15-21-14-34(8-9-38)16-23(21)27(28,29)30/h4-5,10-12,14,16-17,38H,6-9,13,15H2,1-3H3/t17-/m1/s1
InChIKeyAPESOPOFDMMJOF-QGZVFWFLSA-N
MW557.58 g/mol
LogP2.71
Rot. Bonds6

About 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one

6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one (PubChem CID 122620417) has the molecular formula C27H30F3N7O3 and a molecular weight of 557.58 g/mol. Its IUPAC name is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one.

Molecular Properties

Compound Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one
PubChem CID122620417
Molecular FormulaC27H30F3N7O3
Molecular Weight557.58 g/mol
Exact Mass557.24
IUPAC Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cn(CCO)cc5C(F)(F)F)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C27H30F3N7O3/c1-17-13-35(6-7-36(17)18(2)39)26-31-11-20(12-32-26)19-4-5-22-24(10-19)37(33(3)25(22)40)15-21-14-34(8-9-38)16-23(21)27(28,29)30/h4-5,10-12,14,16-17,38H,6-9,13,15H2,1-3H3/t17-/m1/s1
InChIKeyAPESOPOFDMMJOF-QGZVFWFLSA-N
XLogP2.71
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one?
The IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one (CID 122620417) is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one.
What is the SMILES notation for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one?
The canonical SMILES for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cn(CCO)cc5C(F)(F)F)c4c3)cn2)C[C@H]1C.
What is the InChIKey of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one?
The InChIKey is APESOPOFDMMJOF-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30F3N7O3/c1-17-13-35(6-7-36(17)18(2)39)26-31-11-20(12-32-26)19-4-5-22-24(10-19)37(33(3)25(22)40)15-21-14-34(8-9-38)16-23(21)27(28,29)30/h4-5,10-12,14,16-17,38H,6-9,13,15H2,1-3H3/t17-/m1/s1.
What are the key properties of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one?
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one has a molecular weight of 557.58 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[1-(2-hydroxyethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one is sourced from PubChem (CID 122620417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).