N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid

C31H24F4N6O4S — CID 86301270

IUPACN-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1cc(-c2nc(Nc3ccc4[nH]c5c(c4c3)CNCC5)ncc2F)c2ccccc21
InChIInChI=1S/C29H23FN6O2S.C2HF3O2/c30-24-16-32-29(33-18-10-11-25-21(14-18)22-15-31-13-12-26(22)34-25)35-28(24)23-17-36(27-9-5-4-8-20(23)27)39(37,38)19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-11,14,16-17,31,34H,12-13,15H2,(H,32,33,35);(H,6,7)
InChIKeyNCAZOTARPKILNA-UHFFFAOYSA-N
MW652.63 g/mol
LogP5.98
Rot. Bonds5

About N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid

N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid (PubChem CID 86301270) has the molecular formula C31H24F4N6O4S and a molecular weight of 652.63 g/mol. Its IUPAC name is N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid
PubChem CID86301270
Molecular FormulaC31H24F4N6O4S
Molecular Weight652.63 g/mol
Exact Mass652.15
IUPAC NameN-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1cc(-c2nc(Nc3ccc4[nH]c5c(c4c3)CNCC5)ncc2F)c2ccccc21
InChIInChI=1S/C29H23FN6O2S.C2HF3O2/c30-24-16-32-29(33-18-10-11-25-21(14-18)22-15-31-13-12-26(22)34-25)35-28(24)23-17-36(27-9-5-4-8-20(23)27)39(37,38)19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-11,14,16-17,31,34H,12-13,15H2,(H,32,33,35);(H,6,7)
InChIKeyNCAZOTARPKILNA-UHFFFAOYSA-N
XLogP5.98
TPSA142.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.63
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid (CID 86301270) is N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1cc(-c2nc(Nc3ccc4[nH]c5c(c4c3)CNCC5)ncc2F)c2ccccc21.
What is the InChIKey of N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NCAZOTARPKILNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O2S.C2HF3O2/c30-24-16-32-29(33-18-10-11-25-21(14-18)22-15-31-13-12-26(22)34-25)35-28(24)23-17-36(27-9-5-4-8-20(23)27)39(37,38)19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-11,14,16-17,31,34H,12-13,15H2,(H,32,33,35);(H,6,7).
What are the key properties of N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid?
N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid has a molecular weight of 652.63 g/mol, XLogP of 5.98, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86301270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).