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

C26H23F4N7O — CID 146596349

IUPACN-ethyl-6-fluoro-3-(5-morpholin-4-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(N4CCOCC4)c3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C26H23F4N7O/c1-2-32-20-11-16(27)10-18-22-24(37-4-3-21(35-37)26(28,29)30)19(14-33-25(22)34-23(18)20)15-9-17(13-31-12-15)36-5-7-38-8-6-36/h3-4,9-14,32H,2,5-8H2,1H3,(H,33,34)
InChIKeyVKUIGEIHYJOIPT-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.39
Rot. Bonds5

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

N-ethyl-6-fluoro-3-(5-morpholin-4-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146596349) has the molecular formula C26H23F4N7O and a molecular weight of 525.51 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3-(5-morpholin-4-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-morpholin-4-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146596349
Molecular FormulaC26H23F4N7O
Molecular Weight525.51 g/mol
Exact Mass525.19
IUPAC NameN-ethyl-6-fluoro-3-(5-morpholin-4-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(N4CCOCC4)c3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C26H23F4N7O/c1-2-32-20-11-16(27)10-18-22-24(37-4-3-21(35-37)26(28,29)30)19(14-33-25(22)34-23(18)20)15-9-17(13-31-12-15)36-5-7-38-8-6-36/h3-4,9-14,32H,2,5-8H2,1H3,(H,33,34)
InChIKeyVKUIGEIHYJOIPT-UHFFFAOYSA-N
XLogP5.39
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-fluoro-3-(5-morpholin-4-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-morpholin-4-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146596349) is N-ethyl-6-fluoro-3-(5-morpholin-4-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-morpholin-4-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-morpholin-4-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(N4CCOCC4)c3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of N-ethyl-6-fluoro-3-(5-morpholin-4-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is VKUIGEIHYJOIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7O/c1-2-32-20-11-16(27)10-18-22-24(37-4-3-21(35-37)26(28,29)30)19(14-33-25(22)34-23(18)20)15-9-17(13-31-12-15)36-5-7-38-8-6-36/h3-4,9-14,32H,2,5-8H2,1H3,(H,33,34).
What are the key properties of N-ethyl-6-fluoro-3-(5-morpholin-4-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
N-ethyl-6-fluoro-3-(5-morpholin-4-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 525.51 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-fluoro-3-(5-morpholin-4-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146596349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).