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

C22H18F4N8 — CID 146597414

IUPACN-ethyl-6-fluoro-3-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C22H18F4N8/c1-3-28-15-7-12(23)6-13-17-19(34-5-4-16(33-34)22(24,25)26)14(10-29-20(17)32-18(13)15)11-8-30-21(27-2)31-9-11/h4-10,28H,3H2,1-2H3,(H,29,32)(H,27,30,31)
InChIKeyIZPBEZFERVJVGP-UHFFFAOYSA-N
MW470.43 g/mol
LogP4.99
Rot. Bonds5

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

N-ethyl-6-fluoro-3-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146597414) has the molecular formula C22H18F4N8 and a molecular weight of 470.43 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3-[2-(methylamino)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-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146597414
Molecular FormulaC22H18F4N8
Molecular Weight470.43 g/mol
Exact Mass470.16
IUPAC NameN-ethyl-6-fluoro-3-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C22H18F4N8/c1-3-28-15-7-12(23)6-13-17-19(34-5-4-16(33-34)22(24,25)26)14(10-29-20(17)32-18(13)15)11-8-30-21(27-2)31-9-11/h4-10,28H,3H2,1-2H3,(H,29,32)(H,27,30,31)
InChIKeyIZPBEZFERVJVGP-UHFFFAOYSA-N
XLogP4.99
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-fluoro-3-[2-(methylamino)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-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146597414) is N-ethyl-6-fluoro-3-[2-(methylamino)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-[2-(methylamino)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-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of N-ethyl-6-fluoro-3-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is IZPBEZFERVJVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N8/c1-3-28-15-7-12(23)6-13-17-19(34-5-4-16(33-34)22(24,25)26)14(10-29-20(17)32-18(13)15)11-8-30-21(27-2)31-9-11/h4-10,28H,3H2,1-2H3,(H,29,32)(H,27,30,31).
What are the key properties of N-ethyl-6-fluoro-3-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
N-ethyl-6-fluoro-3-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 470.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-fluoro-3-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146597414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).