1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

C27H29FN6O3 — CID 122620438

IUPAC1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC(c1ccccc1F)n1c2cc(-c3cnc(N4CCN(C(=O)CO)[C@H](C)C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C27H29FN6O3/c1-17-15-32(10-11-33(17)25(36)16-35)27-29-13-20(14-30-27)19-8-9-22-24(12-19)34(31(3)26(22)37)18(2)21-6-4-5-7-23(21)28/h4-9,12-14,17-18,35H,10-11,15-16H2,1-3H3/t17-,18?/m1/s1
InChIKeyRUQFNHJEZXAWEB-QNSVNVJESA-N
MW504.57 g/mol
LogP2.57
Rot. Bonds5

About 1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 122620438) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID122620438
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Name1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC(c1ccccc1F)n1c2cc(-c3cnc(N4CCN(C(=O)CO)[C@H](C)C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C27H29FN6O3/c1-17-15-32(10-11-33(17)25(36)16-35)27-29-13-20(14-30-27)19-8-9-22-24(12-19)34(31(3)26(22)37)18(2)21-6-4-5-7-23(21)28/h4-9,12-14,17-18,35H,10-11,15-16H2,1-3H3/t17-,18?/m1/s1
InChIKeyRUQFNHJEZXAWEB-QNSVNVJESA-N
XLogP2.57
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (CID 122620438) is 1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is CC(c1ccccc1F)n1c2cc(-c3cnc(N4CCN(C(=O)CO)[C@H](C)C4)nc3)ccc2c(=O)n1C.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is RUQFNHJEZXAWEB-QNSVNVJESA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-17-15-32(10-11-33(17)25(36)16-35)27-29-13-20(14-30-27)19-8-9-22-24(12-19)34(31(3)26(22)37)18(2)21-6-4-5-7-23(21)28/h4-9,12-14,17-18,35H,10-11,15-16H2,1-3H3/t17-,18?/m1/s1.
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 504.57 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122620438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).