[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide

C27H21F3N8O — CID 56597601

IUPAC[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide
SMILESCn1/c(=N\C#N)n(-c2ccc(C(F)(F)F)nc2)c2c3cc(-c4ccc(N5CCOCC5)nc4)ccc3ncc21
InChIInChI=1S/C27H21F3N8O/c1-36-22-15-32-21-5-2-17(18-3-7-24(34-13-18)37-8-10-39-11-9-37)12-20(21)25(22)38(26(36)35-16-31)19-4-6-23(33-14-19)27(28,29)30/h2-7,12-15H,8-11H2,1H3/b35-26+
InChIKeyXRYWJYHHFYIKCT-MDAYZVFASA-N
MW530.51 g/mol
LogP4.21
Rot. Bonds3

About [3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide

[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide (PubChem CID 56597601) has the molecular formula C27H21F3N8O and a molecular weight of 530.51 g/mol. Its IUPAC name is [3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide
PubChem CID56597601
Molecular FormulaC27H21F3N8O
Molecular Weight530.51 g/mol
Exact Mass530.18
IUPAC Name[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide
SMILESCn1/c(=N\C#N)n(-c2ccc(C(F)(F)F)nc2)c2c3cc(-c4ccc(N5CCOCC5)nc4)ccc3ncc21
InChIInChI=1S/C27H21F3N8O/c1-36-22-15-32-21-5-2-17(18-3-7-24(34-13-18)37-8-10-39-11-9-37)12-20(21)25(22)38(26(36)35-16-31)19-4-6-23(33-14-19)27(28,29)30/h2-7,12-15H,8-11H2,1H3/b35-26+
InChIKeyXRYWJYHHFYIKCT-MDAYZVFASA-N
XLogP4.21
TPSA97.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide?
The IUPAC name of [3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide (CID 56597601) is [3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide.
What is the SMILES notation for [3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide?
The canonical SMILES for [3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide is Cn1/c(=N\C#N)n(-c2ccc(C(F)(F)F)nc2)c2c3cc(-c4ccc(N5CCOCC5)nc4)ccc3ncc21.
What is the InChIKey of [3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide?
The InChIKey is XRYWJYHHFYIKCT-MDAYZVFASA-N. The full InChI is InChI=1S/C27H21F3N8O/c1-36-22-15-32-21-5-2-17(18-3-7-24(34-13-18)37-8-10-39-11-9-37)12-20(21)25(22)38(26(36)35-16-31)19-4-6-23(33-14-19)27(28,29)30/h2-7,12-15H,8-11H2,1H3/b35-26+.
What are the key properties of [3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide?
[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide has a molecular weight of 530.51 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide is sourced from PubChem (CID 56597601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).