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

C22H17F4N7 — CID 146646638

IUPACN-ethyl-6-fluoro-3-(2-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C22H17F4N7/c1-3-27-16-7-13(23)6-14-18-20(33-5-4-17(32-33)22(24,25)26)15(10-30-21(18)31-19(14)16)12-8-28-11(2)29-9-12/h4-10,27H,3H2,1-2H3,(H,30,31)
InChIKeyXPDVFQOMGOWETL-UHFFFAOYSA-N
MW455.42 g/mol
LogP5.26
Rot. Bonds4

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

N-ethyl-6-fluoro-3-(2-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146646638) has the molecular formula C22H17F4N7 and a molecular weight of 455.42 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3-(2-methylpyrimidin-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-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146646638
Molecular FormulaC22H17F4N7
Molecular Weight455.42 g/mol
Exact Mass455.15
IUPAC NameN-ethyl-6-fluoro-3-(2-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C22H17F4N7/c1-3-27-16-7-13(23)6-14-18-20(33-5-4-17(32-33)22(24,25)26)15(10-30-21(18)31-19(14)16)12-8-28-11(2)29-9-12/h4-10,27H,3H2,1-2H3,(H,30,31)
InChIKeyXPDVFQOMGOWETL-UHFFFAOYSA-N
XLogP5.26
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-fluoro-3-(2-methylpyrimidin-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-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146646638) is N-ethyl-6-fluoro-3-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of N-ethyl-6-fluoro-3-(2-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is XPDVFQOMGOWETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N7/c1-3-27-16-7-13(23)6-14-18-20(33-5-4-17(32-33)22(24,25)26)15(10-30-21(18)31-19(14)16)12-8-28-11(2)29-9-12/h4-10,27H,3H2,1-2H3,(H,30,31).
What are the key properties of N-ethyl-6-fluoro-3-(2-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
N-ethyl-6-fluoro-3-(2-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 455.42 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-fluoro-3-(2-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146646638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).