N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

C25H23F4N9 — CID 146646640

IUPACN-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(N4CCNCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C25H23F4N9/c1-2-31-18-10-15(26)9-16-20-22(38-6-3-19(36-38)25(27,28)29)17(13-32-23(20)35-21(16)18)14-11-33-24(34-12-14)37-7-4-30-5-8-37/h3,6,9-13,30-31H,2,4-5,7-8H2,1H3,(H,32,35)
InChIKeyDTFVFJGHTIIAOF-UHFFFAOYSA-N
MW525.51 g/mol
LogP4.36
Rot. Bonds5

About N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146646640) has the molecular formula C25H23F4N9 and a molecular weight of 525.51 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound NameN-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146646640
Molecular FormulaC25H23F4N9
Molecular Weight525.51 g/mol
Exact Mass525.20
IUPAC NameN-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(N4CCNCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C25H23F4N9/c1-2-31-18-10-15(26)9-16-20-22(38-6-3-19(36-38)25(27,28)29)17(13-32-23(20)35-21(16)18)14-11-33-24(34-12-14)37-7-4-30-5-8-37/h3,6,9-13,30-31H,2,4-5,7-8H2,1H3,(H,32,35)
InChIKeyDTFVFJGHTIIAOF-UHFFFAOYSA-N
XLogP4.36
TPSA99.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146646640) is N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.
What is the SMILES notation for N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(N4CCNCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is DTFVFJGHTIIAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N9/c1-2-31-18-10-15(26)9-16-20-22(38-6-3-19(36-38)25(27,28)29)17(13-32-23(20)35-21(16)18)14-11-33-24(34-12-14)37-7-4-30-5-8-37/h3,6,9-13,30-31H,2,4-5,7-8H2,1H3,(H,32,35).
What are the key properties of N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 525.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146646640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).