9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol

C18H16F4N4O — CID 91263921

IUPAC9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCc1cc(Nc2cc(C(F)(F)F)c3c(O)n4c(c3c2)CNCC4)cnc1F
InChIInChI=1S/C18H16F4N4O/c1-9-4-11(7-24-16(9)19)25-10-5-12-14-8-23-2-3-26(14)17(27)15(12)13(6-10)18(20,21)22/h4-7,23,25,27H,2-3,8H2,1H3
InChIKeyGNRXNAJKMPYQDJ-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.06
Rot. Bonds2

About 9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol

9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (PubChem CID 91263921) has the molecular formula C18H16F4N4O and a molecular weight of 380.35 g/mol. Its IUPAC name is 9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.

Molecular Properties

Compound Name9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
PubChem CID91263921
Molecular FormulaC18H16F4N4O
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC Name9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCc1cc(Nc2cc(C(F)(F)F)c3c(O)n4c(c3c2)CNCC4)cnc1F
InChIInChI=1S/C18H16F4N4O/c1-9-4-11(7-24-16(9)19)25-10-5-12-14-8-23-2-3-26(14)17(27)15(12)13(6-10)18(20,21)22/h4-7,23,25,27H,2-3,8H2,1H3
InChIKeyGNRXNAJKMPYQDJ-UHFFFAOYSA-N
XLogP4.06
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The IUPAC name of 9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (CID 91263921) is 9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.
What is the SMILES notation for 9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The canonical SMILES for 9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is Cc1cc(Nc2cc(C(F)(F)F)c3c(O)n4c(c3c2)CNCC4)cnc1F.
What is the InChIKey of 9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The InChIKey is GNRXNAJKMPYQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O/c1-9-4-11(7-24-16(9)19)25-10-5-12-14-8-23-2-3-26(14)17(27)15(12)13(6-10)18(20,21)22/h4-7,23,25,27H,2-3,8H2,1H3.
What are the key properties of 9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol has a molecular weight of 380.35 g/mol, XLogP of 4.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-fluoro-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is sourced from PubChem (CID 91263921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).