N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide

C35H34F3N9O — CID 56599242

IUPACN-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)Nc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)nc2)/c(=N/C#N)n4C)cc1C(F)(F)F
InChIInChI=1S/C35H34F3N9O/c1-6-8-21(9-7-2)32(48)45-31-26(35(36,37)38)15-23(16-43-31)22-10-12-27-25(14-22)30-28(18-41-27)46(5)33(44-20-40)47(30)24-11-13-29(42-17-24)34(3,4)19-39/h10-18,21H,6-9H2,1-5H3,(H,43,45,48)/b44-33+
InChIKeyQBLVITXJOHEZGM-HCAAEISRSA-N
MW653.71 g/mol
LogP7.33
Rot. Bonds9

About N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide

N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide (PubChem CID 56599242) has the molecular formula C35H34F3N9O and a molecular weight of 653.71 g/mol. Its IUPAC name is N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide.

Molecular Properties

Compound NameN-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide
PubChem CID56599242
Molecular FormulaC35H34F3N9O
Molecular Weight653.71 g/mol
Exact Mass653.28
IUPAC NameN-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)Nc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)nc2)/c(=N/C#N)n4C)cc1C(F)(F)F
InChIInChI=1S/C35H34F3N9O/c1-6-8-21(9-7-2)32(48)45-31-26(35(36,37)38)15-23(16-43-31)22-10-12-27-25(14-22)30-28(18-41-27)46(5)33(44-20-40)47(30)24-11-13-29(42-17-24)34(3,4)19-39/h10-18,21H,6-9H2,1-5H3,(H,43,45,48)/b44-33+
InChIKeyQBLVITXJOHEZGM-HCAAEISRSA-N
XLogP7.33
TPSA137.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 57.33
H-Bond Donors ≤ 51
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 N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide?
The IUPAC name of N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide (CID 56599242) is N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide.
What is the SMILES notation for N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide?
The canonical SMILES for N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide is CCCC(CCC)C(=O)Nc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)nc2)/c(=N/C#N)n4C)cc1C(F)(F)F.
What is the InChIKey of N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide?
The InChIKey is QBLVITXJOHEZGM-HCAAEISRSA-N. The full InChI is InChI=1S/C35H34F3N9O/c1-6-8-21(9-7-2)32(48)45-31-26(35(36,37)38)15-23(16-43-31)22-10-12-27-25(14-22)30-28(18-41-27)46(5)33(44-20-40)47(30)24-11-13-29(42-17-24)34(3,4)19-39/h10-18,21H,6-9H2,1-5H3,(H,43,45,48)/b44-33+.
What are the key properties of N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide?
N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide has a molecular weight of 653.71 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-cyanoimino-1-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-8-yl]-3-(trifluoromethyl)-2-pyridinyl]-2-propylpentanamide is sourced from PubChem (CID 56599242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).