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

C25H22F4N8O — CID 146597498

IUPACN-ethyl-6-fluoro-3-(2-pyrrolidin-3-yloxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC4CCNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C25H22F4N8O/c1-2-31-18-8-14(26)7-16-20-22(37-6-4-19(36-37)25(27,28)29)17(12-32-23(20)35-21(16)18)13-9-33-24(34-10-13)38-15-3-5-30-11-15/h4,6-10,12,15,30-31H,2-3,5,11H2,1H3,(H,32,35)
InChIKeyDZVREQSLTHVPNY-UHFFFAOYSA-N
MW526.50 g/mol
LogP4.69
Rot. Bonds6

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

N-ethyl-6-fluoro-3-(2-pyrrolidin-3-yloxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146597498) has the molecular formula C25H22F4N8O and a molecular weight of 526.50 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3-(2-pyrrolidin-3-yloxypyrimidin-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-pyrrolidin-3-yloxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146597498
Molecular FormulaC25H22F4N8O
Molecular Weight526.50 g/mol
Exact Mass526.19
IUPAC NameN-ethyl-6-fluoro-3-(2-pyrrolidin-3-yloxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC4CCNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C25H22F4N8O/c1-2-31-18-8-14(26)7-16-20-22(37-6-4-19(36-37)25(27,28)29)17(12-32-23(20)35-21(16)18)13-9-33-24(34-10-13)38-15-3-5-30-11-15/h4,6-10,12,15,30-31H,2-3,5,11H2,1H3,(H,32,35)
InChIKeyDZVREQSLTHVPNY-UHFFFAOYSA-N
XLogP4.69
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-fluoro-3-(2-pyrrolidin-3-yloxypyrimidin-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-pyrrolidin-3-yloxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146597498) is N-ethyl-6-fluoro-3-(2-pyrrolidin-3-yloxypyrimidin-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-pyrrolidin-3-yloxypyrimidin-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-pyrrolidin-3-yloxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC4CCNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of N-ethyl-6-fluoro-3-(2-pyrrolidin-3-yloxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is DZVREQSLTHVPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N8O/c1-2-31-18-8-14(26)7-16-20-22(37-6-4-19(36-37)25(27,28)29)17(12-32-23(20)35-21(16)18)13-9-33-24(34-10-13)38-15-3-5-30-11-15/h4,6-10,12,15,30-31H,2-3,5,11H2,1H3,(H,32,35).
What are the key properties of N-ethyl-6-fluoro-3-(2-pyrrolidin-3-yloxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
N-ethyl-6-fluoro-3-(2-pyrrolidin-3-yloxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 526.50 g/mol, XLogP of 4.69, 6 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-pyrrolidin-3-yloxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146597498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).