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

C26H24F4N8 — CID 162663178

IUPACN-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(N4CCNCC4)c3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C26H24F4N8/c1-2-33-20-11-16(27)10-18-22-24(38-6-3-21(36-38)26(28,29)30)19(14-34-25(22)35-23(18)20)15-9-17(13-32-12-15)37-7-4-31-5-8-37/h3,6,9-14,31,33H,2,4-5,7-8H2,1H3,(H,34,35)
InChIKeyCCVHYHYBBAEPJX-UHFFFAOYSA-N
MW524.53 g/mol
LogP4.96
Rot. Bonds5

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

N-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 162663178) has the molecular formula C26H24F4N8 and a molecular weight of 524.53 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound NameN-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID162663178
Molecular FormulaC26H24F4N8
Molecular Weight524.53 g/mol
Exact Mass524.21
IUPAC NameN-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(N4CCNCC4)c3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C26H24F4N8/c1-2-33-20-11-16(27)10-18-22-24(38-6-3-21(36-38)26(28,29)30)19(14-34-25(22)35-23(18)20)15-9-17(13-32-12-15)37-7-4-31-5-8-37/h3,6,9-14,31,33H,2,4-5,7-8H2,1H3,(H,34,35)
InChIKeyCCVHYHYBBAEPJX-UHFFFAOYSA-N
XLogP4.96
TPSA86.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 54.96
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-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of N-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 162663178) is N-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-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-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for N-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(N4CCNCC4)c3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of N-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is CCVHYHYBBAEPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8/c1-2-33-20-11-16(27)10-18-22-24(38-6-3-21(36-38)26(28,29)30)19(14-34-25(22)35-23(18)20)15-9-17(13-32-12-15)37-7-4-31-5-8-37/h3,6,9-14,31,33H,2,4-5,7-8H2,1H3,(H,34,35).
What are the key properties of N-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
N-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 524.53 g/mol, XLogP of 4.96, 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-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 162663178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).