4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile

C24H20BrF4N5O — CID 178084758

IUPAC4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile
SMILESC[C@H]1C[C@@]2(CCN1c1cc(Br)cc(F)c1C#N)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O
InChIInChI=1S/C24H20BrF4N5O/c1-12-10-23(6-7-34(12)18-9-14(25)8-17(26)16(18)11-30)22(35)32-21(33-23)15-4-5-19(24(27,28)29)31-20(15)13-2-3-13/h4-5,8-9,12-13H,2-3,6-7,10H2,1H3,(H,32,33,35)/t12-,23+/m0/s1
InChIKeyMIXJHUDMVDYSJZ-DAOPMYJZSA-N
MW550.35 g/mol
LogP5.06
Rot. Bonds3

About 4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile

4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile (PubChem CID 178084758) has the molecular formula C24H20BrF4N5O and a molecular weight of 550.35 g/mol. Its IUPAC name is 4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile
PubChem CID178084758
Molecular FormulaC24H20BrF4N5O
Molecular Weight550.35 g/mol
Exact Mass549.08
IUPAC Name4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile
SMILESC[C@H]1C[C@@]2(CCN1c1cc(Br)cc(F)c1C#N)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O
InChIInChI=1S/C24H20BrF4N5O/c1-12-10-23(6-7-34(12)18-9-14(25)8-17(26)16(18)11-30)22(35)32-21(33-23)15-4-5-19(24(27,28)29)31-20(15)13-2-3-13/h4-5,8-9,12-13H,2-3,6-7,10H2,1H3,(H,32,33,35)/t12-,23+/m0/s1
InChIKeyMIXJHUDMVDYSJZ-DAOPMYJZSA-N
XLogP5.06
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.35
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile?
The IUPAC name of 4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile (CID 178084758) is 4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile?
The canonical SMILES for 4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile is C[C@H]1C[C@@]2(CCN1c1cc(Br)cc(F)c1C#N)N=C(c1ccc(C(F)(F)F)nc1C1CC1)NC2=O.
What is the InChIKey of 4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile?
The InChIKey is MIXJHUDMVDYSJZ-DAOPMYJZSA-N. The full InChI is InChI=1S/C24H20BrF4N5O/c1-12-10-23(6-7-34(12)18-9-14(25)8-17(26)16(18)11-30)22(35)32-21(33-23)15-4-5-19(24(27,28)29)31-20(15)13-2-3-13/h4-5,8-9,12-13H,2-3,6-7,10H2,1H3,(H,32,33,35)/t12-,23+/m0/s1.
What are the key properties of 4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile?
4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile has a molecular weight of 550.35 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5R,7S)-2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 178084758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).