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

C22H17F4N7 — CID 146597339

IUPAC3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3ccc(N)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C22H17F4N7/c1-2-28-15-8-12(23)7-13-18-20(33-6-5-16(32-33)22(24,25)26)14(10-30-21(18)31-19(13)15)11-3-4-17(27)29-9-11/h3-10,28H,2H2,1H3,(H2,27,29)(H,30,31)
InChIKeyMLADGICSMSFDBO-UHFFFAOYSA-N
MW455.42 g/mol
LogP5.14
Rot. Bonds4

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

3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146597339) has the molecular formula C22H17F4N7 and a molecular weight of 455.42 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146597339
Molecular FormulaC22H17F4N7
Molecular Weight455.42 g/mol
Exact Mass455.15
IUPAC Name3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3ccc(N)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C22H17F4N7/c1-2-28-15-8-12(23)7-13-18-20(33-6-5-16(32-33)22(24,25)26)14(10-30-21(18)31-19(13)15)11-3-4-17(27)29-9-11/h3-10,28H,2H2,1H3,(H2,27,29)(H,30,31)
InChIKeyMLADGICSMSFDBO-UHFFFAOYSA-N
XLogP5.14
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146597339) is 3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3ccc(N)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is MLADGICSMSFDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N7/c1-2-28-15-8-12(23)7-13-18-20(33-6-5-16(32-33)22(24,25)26)14(10-30-21(18)31-19(13)15)11-3-4-17(27)29-9-11/h3-10,28H,2H2,1H3,(H2,27,29)(H,30,31).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 455.42 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146597339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).