3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide

C34H38F4N10O — CID 166478450

IUPAC3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4nc(N)ccc4C(F)(F)F)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C34H38F4N10O/c1-45(2)19-15-47(16-19)33-30-32(48(31-18-13-22(31)41-14-18)24(43-30)9-10-25(49)46(3)4)20-12-17(6-5-11-39)26(27(35)28(20)44-33)29-21(34(36,37)38)7-8-23(40)42-29/h7-8,12,18-19,22,31,41H,5-6,9-10,13-16H2,1-4H3,(H2,40,42)
InChIKeyIWWOFUJCMRXTOO-UHFFFAOYSA-N
MW678.74 g/mol
LogP4.15
Rot. Bonds9

About 3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide

3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide (PubChem CID 166478450) has the molecular formula C34H38F4N10O and a molecular weight of 678.74 g/mol. Its IUPAC name is 3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
PubChem CID166478450
Molecular FormulaC34H38F4N10O
Molecular Weight678.74 g/mol
Exact Mass678.32
IUPAC Name3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4nc(N)ccc4C(F)(F)F)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C34H38F4N10O/c1-45(2)19-15-47(16-19)33-30-32(48(31-18-13-22(31)41-14-18)24(43-30)9-10-25(49)46(3)4)20-12-17(6-5-11-39)26(27(35)28(20)44-33)29-21(34(36,37)38)7-8-23(40)42-29/h7-8,12,18-19,22,31,41H,5-6,9-10,13-16H2,1-4H3,(H2,40,42)
InChIKeyIWWOFUJCMRXTOO-UHFFFAOYSA-N
XLogP4.15
TPSA132.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.74
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide (CID 166478450) is 3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4nc(N)ccc4C(F)(F)F)c(CCC#N)cc3c2n1C1C2CNC1C2.
What is the InChIKey of 3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?
The InChIKey is IWWOFUJCMRXTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4N10O/c1-45(2)19-15-47(16-19)33-30-32(48(31-18-13-22(31)41-14-18)24(43-30)9-10-25(49)46(3)4)20-12-17(6-5-11-39)26(27(35)28(20)44-33)29-21(34(36,37)38)7-8-23(40)42-29/h7-8,12,18-19,22,31,41H,5-6,9-10,13-16H2,1-4H3,(H2,40,42).
What are the key properties of 3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide?
3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide has a molecular weight of 678.74 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-2-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 166478450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).