1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one

C21H21Cl2FN6O — CID 170795270

IUPAC1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one
SMILESO=C(CCc1ncc(F)cn1)N1CCn2c(c(C3CNNC3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C21H21Cl2FN6O/c22-15-2-1-14-19(12-7-27-28-8-12)16-11-29(5-6-30(16)21(14)20(15)23)18(31)4-3-17-25-9-13(24)10-26-17/h1-2,9-10,12,27-28H,3-8,11H2
InChIKeyBAKIGYVWZLPTNM-UHFFFAOYSA-N
MW463.34 g/mol
LogP3.04
Rot. Bonds4

About 1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one

1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one (PubChem CID 170795270) has the molecular formula C21H21Cl2FN6O and a molecular weight of 463.34 g/mol. Its IUPAC name is 1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one
PubChem CID170795270
Molecular FormulaC21H21Cl2FN6O
Molecular Weight463.34 g/mol
Exact Mass462.11
IUPAC Name1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one
SMILESO=C(CCc1ncc(F)cn1)N1CCn2c(c(C3CNNC3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C21H21Cl2FN6O/c22-15-2-1-14-19(12-7-27-28-8-12)16-11-29(5-6-30(16)21(14)20(15)23)18(31)4-3-17-25-9-13(24)10-26-17/h1-2,9-10,12,27-28H,3-8,11H2
InChIKeyBAKIGYVWZLPTNM-UHFFFAOYSA-N
XLogP3.04
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one with MolForge

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Related Compounds

[(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276121
US20230391786, Example 277
CID 170795265
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-((2-(dimethylamino)ethyl)(methyl)amino)pyrimidin-2-yl)methanone
CID 169197011
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(pyrimidin-2-yl)methanone
CID 169197054
(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone
CID 169197148
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-methylpyrimidin-2-yl)methanone
CID 169197216
(5-aminopyrimidin-2-yl)(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methanone
CID 169197268
US20230391786, Example 328
CID 170426577
US20230391786, Example 111
CID 170427013
US20230391786, Example 55
CID 170427165
US20230391786, Example 110
CID 170427441
US20230391786, Example 49
CID 170427714

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one?
The IUPAC name of 1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one (CID 170795270) is 1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one.
What is the SMILES notation for 1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one?
The canonical SMILES for 1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one is O=C(CCc1ncc(F)cn1)N1CCn2c(c(C3CNNC3)c3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of 1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one?
The InChIKey is BAKIGYVWZLPTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN6O/c22-15-2-1-14-19(12-7-27-28-8-12)16-11-29(5-6-30(16)21(14)20(15)23)18(31)4-3-17-25-9-13(24)10-26-17/h1-2,9-10,12,27-28H,3-8,11H2.
What are the key properties of 1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one?
1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one has a molecular weight of 463.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dichloro-10-pyrazolidin-4-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(5-fluoropyrimidin-2-yl)propan-1-one is sourced from PubChem (CID 170795270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).