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

C21H15F4N7 — CID 146597322

IUPACN-ethyl-6-fluoro-3-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncnc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C21H15F4N7/c1-2-28-15-6-12(22)5-13-17-19(32-4-3-16(31-32)21(23,24)25)14(11-7-26-10-27-8-11)9-29-20(17)30-18(13)15/h3-10,28H,2H2,1H3,(H,29,30)
InChIKeyBRZDNPLFCKMZLG-UHFFFAOYSA-N
MW441.39 g/mol
LogP4.95
Rot. Bonds4

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

N-ethyl-6-fluoro-3-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146597322) has the molecular formula C21H15F4N7 and a molecular weight of 441.39 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound NameN-ethyl-6-fluoro-3-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146597322
Molecular FormulaC21H15F4N7
Molecular Weight441.39 g/mol
Exact Mass441.13
IUPAC NameN-ethyl-6-fluoro-3-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncnc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C21H15F4N7/c1-2-28-15-6-12(22)5-13-17-19(32-4-3-16(31-32)21(23,24)25)14(11-7-26-10-27-8-11)9-29-20(17)30-18(13)15/h3-10,28H,2H2,1H3,(H,29,30)
InChIKeyBRZDNPLFCKMZLG-UHFFFAOYSA-N
XLogP4.95
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 54.95
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-pyrimidin-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-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146597322) is N-ethyl-6-fluoro-3-pyrimidin-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-pyrimidin-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-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncnc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of N-ethyl-6-fluoro-3-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is BRZDNPLFCKMZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N7/c1-2-28-15-6-12(22)5-13-17-19(32-4-3-16(31-32)21(23,24)25)14(11-7-26-10-27-8-11)9-29-20(17)30-18(13)15/h3-10,28H,2H2,1H3,(H,29,30).
What are the key properties of N-ethyl-6-fluoro-3-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
N-ethyl-6-fluoro-3-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 441.39 g/mol, XLogP of 4.95, 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-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146597322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).